tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide

C26H51ClN6O6 — CID 160861592

IUPACtert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.C4H8ClNO/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;3H2,1-2H3
InChIKeySKOGTVUUHUWZSO-UHFFFAOYSA-N
MW579.18 g/mol
LogP1.77
Rot. Bonds3

About tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide

tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide (PubChem CID 160861592) has the molecular formula C26H51ClN6O6 and a molecular weight of 579.18 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide
PubChem CID160861592
Molecular FormulaC26H51ClN6O6
Molecular Weight579.18 g/mol
Exact Mass578.36
IUPAC Nametert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide
SMILESCC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H25N3O3.C9H18N2O2.C4H8ClNO/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;3H2,1-2H3
InChIKeySKOGTVUUHUWZSO-UHFFFAOYSA-N
XLogP1.77
TPSA114.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
Azetidine;tert-butyl 4-[2-(azetidin-1-yl)acetyl]piperazine-1-carboxylate;tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate
CID 157911993
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;N,N-dimethyl-2-piperazin-1-ylacetamide
CID 158493738
Tert-butyl 4-(2-chloroacetyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloroacetyl chloride
CID 158646592
Tert-butyl 4-methyl-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;1-methylpiperazin-2-one
CID 159169364
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
Tert-butyl 4-(2-chloroethyl)piperazine-1-carboxylate;1-(2-chloroethyl)piperazine
CID 159804477
tert-butyl N-[2-(4-carbonochloridoyl-2,3-dioxopiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-[2-(2,3-dioxopiperazin-1-yl)ethyl]-N-methylcarbamate
CID 160336473
Tert-butyl 4-(3-chloropropyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 160742095
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 N,N-bis(2-aminoethyl)carbamate;tert-butyl N,N-bis[2-[(2-chloroacetyl)amino]ethyl]carbamate
CID 161343209

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide (CID 160861592) is tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide is CC(C)(C)OC(=O)N1CCNCC1.CN(C)C(=O)CCl.CN(C)C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide?
The InChIKey is SKOGTVUUHUWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3.C9H18N2O2.C4H8ClNO/c1-13(2,3)19-12(18)16-8-6-15(7-9-16)10-11(17)14(4)5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-6(2)4(7)3-5/h6-10H2,1-5H3;10H,4-7H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide?
tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide has a molecular weight of 579.18 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)-2-oxoethyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-N,N-dimethylacetamide is sourced from PubChem (CID 160861592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).