tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol

C31H62N6O7 — CID 158435862

IUPACtert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CNCCN1CCO
InChIInChI=1S/C14H26N2O4.C10H20N2O2.C7H16N2O/c1-6-19-12(17)10-15-7-8-16(9-11(15)2)13(18)20-14(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-6-8-2-3-9(7)4-5-10/h11H,6-10H2,1-5H3;8,11H,5-7H2,1-4H3;7-8,10H,2-6H2,1H3/t11-;8-;7-/m111/s1
InChIKeyHCFFDQCKIXZMPI-MKMIMLSBSA-N
MW630.87 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol

tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol (PubChem CID 158435862) has the molecular formula C31H62N6O7 and a molecular weight of 630.87 g/mol. Its IUPAC name is tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Nametert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol
PubChem CID158435862
Molecular FormulaC31H62N6O7
Molecular Weight630.87 g/mol
Exact Mass630.47
IUPAC Nametert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol
SMILESCCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CNCCN1CCO
InChIInChI=1S/C14H26N2O4.C10H20N2O2.C7H16N2O/c1-6-19-12(17)10-15-7-8-16(9-11(15)2)13(18)20-14(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-6-8-2-3-9(7)4-5-10/h11H,6-10H2,1-5H3;8,11H,5-7H2,1-4H3;7-8,10H,2-6H2,1H3/t11-;8-;7-/m111/s1
InChIKeyHCFFDQCKIXZMPI-MKMIMLSBSA-N
XLogP1.98
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.87
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 23540253
Tert-butyl 4-[3-(morpholin-4-ylcarbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 57955742
tert-butyl N-ethyl-N-[3-[3-(morpholine-4-carbonyl)piperazin-1-yl]propyl]carbamate
CID 71043584
tert-butyl (3S)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxylate;[(2S)-1-methylpiperazin-2-yl]methanol
CID 89912911
[(2S)-1-methylpiperazin-2-yl]methanol;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 89915389
tert-butyl 3-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]carbamoyl]morpholine-4-carboxylate;4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-3-carboxylic acid
CID 123334419
tert-butyl (2R,5S)-4-(2-amino-2-oxoethyl)-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 139452368
Tert-butyl 4-[3-(methylamino)-2-morpholin-4-yl-3-oxopropyl]piperazine-1-carboxylate
CID 156856722
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-4-(2-methoxy-2-oxoethyl)-3,5-dimethylpiperazine-1-carboxylate
CID 157193784
tert-butyl (3S)-4-ethyl-3-(hydroxymethyl)piperazine-1-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 157773608
4-(Azetidin-3-yl)morpholine;tert-butyl 3-morpholin-4-ylazetidine-1-carboxylate;tert-butyl 3-oxoazetidine-1-carboxylate;morpholine
CID 157839773
Tert-butyl 2-(methoxymethyl)-6-methylpiperazine-1-carboxylate;tert-butyl 3-(methoxymethyl)piperazine-1-carboxylate;tert-butyl 3-methylpiperazine-1-carboxylate
CID 158005141

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol?
The IUPAC name of tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol (CID 158435862) is tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol?
The canonical SMILES for tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol is CCOC(=O)CN1CCN(C(=O)OC(C)(C)C)C[C@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.C[C@@H]1CNCCN1CCO.
What is the InChIKey of tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol?
The InChIKey is HCFFDQCKIXZMPI-MKMIMLSBSA-N. The full InChI is InChI=1S/C14H26N2O4.C10H20N2O2.C7H16N2O/c1-6-19-12(17)10-15-7-8-16(9-11(15)2)13(18)20-14(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-6-8-2-3-9(7)4-5-10/h11H,6-10H2,1-5H3;8,11H,5-7H2,1-4H3;7-8,10H,2-6H2,1H3/t11-;8-;7-/m111/s1.
What are the key properties of tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol?
tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol has a molecular weight of 630.87 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(2-ethoxy-2-oxoethyl)-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2-[(2R)-2-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 158435862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).