tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate

C14H25N3O4 — CID 21101908

IUPACtert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
SMILESCN(C)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)15-10-8-6-7-9-17(11(10)18)13(20)16(4)5/h10H,6-9H2,1-5H3,(H,15,19)/t10-/m0/s1
InChIKeyHGQWORKKSOXKGG-JTQLQIEISA-N
MW299.37 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 21101908) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
PubChem CID21101908
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
SMILESCN(C)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)15-10-8-6-7-9-17(11(10)18)13(20)16(4)5/h10H,6-9H2,1-5H3,(H,15,19)/t10-/m0/s1
InChIKeyHGQWORKKSOXKGG-JTQLQIEISA-N
XLogP1.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
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-[(3S)-2-oxo-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 27281779
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate (CID 21101908) is tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate is CN(C)C(=O)N1CCCC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is HGQWORKKSOXKGG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H25N3O4/c1-14(2,3)21-12(19)15-10-8-6-7-9-17(11(10)18)13(20)16(4)5/h10H,6-9H2,1-5H3,(H,15,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 21101908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).