tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate

C17H29N3O4 — CID 59969833

IUPACtert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C17H29N3O4/c1-17(2,3)24-16(23)18-13-8-4-5-11-20(15(13)22)12-14(21)19-9-6-7-10-19/h13H,4-12H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyQVLYIRBKQXAKSY-CYBMUJFWSA-N
MW339.44 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate

tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate (PubChem CID 59969833) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
PubChem CID59969833
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Nametert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIInChI=1S/C17H29N3O4/c1-17(2,3)24-16(23)18-13-8-4-5-11-20(15(13)22)12-14(21)19-9-6-7-10-19/h13H,4-12H2,1-3H3,(H,18,23)/t13-/m1/s1
InChIKeyQVLYIRBKQXAKSY-CYBMUJFWSA-N
XLogP1.51
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate with MolForge

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Related Compounds

2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 165439966
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 142114345
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
(3S)-3-(methylamino)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-2-one
CID 142158964
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate (CID 59969833) is tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCCN(CC(=O)N2CCCC2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate?
The InChIKey is QVLYIRBKQXAKSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-17(2,3)24-16(23)18-13-8-4-5-11-20(15(13)22)12-14(21)19-9-6-7-10-19/h13H,4-12H2,1-3H3,(H,18,23)/t13-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate?
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate has a molecular weight of 339.44 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate is sourced from PubChem (CID 59969833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).