tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide

C40H80ClN9O7 — CID 159222511

IUPACtert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CCl.CC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.CC(C)NC(=O)CN1CCNC[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C15H29N3O3.C10H21N3O.C10H20N2O2.C5H10ClNO/c1-11(2)16-13(19)10-17-7-8-18(9-12(17)3)14(20)21-15(4,5)6;1-8(2)12-10(14)7-13-5-4-11-6-9(13)3;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4(2)7-5(8)3-6/h11-12H,7-10H2,1-6H3,(H,16,19);8-9,11H,4-7H2,1-3H3,(H,12,14);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/t12-;9-;8-;/m111./s1
InChIKeyKRWJQZCTVXOKOO-ZMUIBEPHSA-N
MW834.59 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide

tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide (PubChem CID 159222511) has the molecular formula C40H80ClN9O7 and a molecular weight of 834.59 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide
PubChem CID159222511
Molecular FormulaC40H80ClN9O7
Molecular Weight834.59 g/mol
Exact Mass833.59
IUPAC Nametert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CCl.CC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.CC(C)NC(=O)CN1CCNC[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C15H29N3O3.C10H21N3O.C10H20N2O2.C5H10ClNO/c1-11(2)16-13(19)10-17-7-8-18(9-12(17)3)14(20)21-15(4,5)6;1-8(2)12-10(14)7-13-5-4-11-6-9(13)3;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4(2)7-5(8)3-6/h11-12H,7-10H2,1-6H3,(H,16,19);8-9,11H,4-7H2,1-3H3,(H,12,14);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/t12-;9-;8-;/m111./s1
InChIKeyKRWJQZCTVXOKOO-ZMUIBEPHSA-N
XLogP3.22
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.59
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide with MolForge

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Related Compounds

Tert-butyl 4-[2-(dimethylamino)acetyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-(dimethylamino)acetyl chloride;2-(dimethylamino)-1-piperazin-1-ylethanone;hydrochloride
CID 157784173
acetyl chloride;tert-butyl (3S,5R)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]ethanone
CID 158694175
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide
CID 160861592
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 160958781
Tert-butyl 4-[[2-[(2-chloroacetyl)-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 177101856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide (CID 159222511) is tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)CCl.CC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.CC(C)NC(=O)CN1CCNC[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide?
The InChIKey is KRWJQZCTVXOKOO-ZMUIBEPHSA-N. The full InChI is InChI=1S/C15H29N3O3.C10H21N3O.C10H20N2O2.C5H10ClNO/c1-11(2)16-13(19)10-17-7-8-18(9-12(17)3)14(20)21-15(4,5)6;1-8(2)12-10(14)7-13-5-4-11-6-9(13)3;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-4(2)7-5(8)3-6/h11-12H,7-10H2,1-6H3,(H,16,19);8-9,11H,4-7H2,1-3H3,(H,12,14);8,11H,5-7H2,1-4H3;4H,3H2,1-2H3,(H,7,8)/t12-;9-;8-;/m111./s1.
What are the key properties of tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide?
tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide has a molecular weight of 834.59 g/mol, XLogP of 3.22, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-chloro-N-propan-2-ylacetamide;2-[(2R)-2-methylpiperazin-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 159222511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).