tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate

C12H21N2O3+ — CID 166571691

IUPACtert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
SMILES[CH2+][C@@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C12H20N2O3/c1-8-6-5-7-9(10(15)13-8)14-11(16)17-12(2,3)4/h8-9H,1,5-7H2,2-4H3,(H-,13,14,15,16)/p+1/t8-,9-/m1/s1
InChIKeyZSADBGIJMUXNQE-RKDXNWHRSA-O
MW241.31 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate (PubChem CID 166571691) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
PubChem CID166571691
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Nametert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate
SMILES[CH2+][C@@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1
InChIInChI=1S/C12H20N2O3/c1-8-6-5-7-9(10(15)13-8)14-11(16)17-12(2,3)4/h8-9H,1,5-7H2,2-4H3,(H-,13,14,15,16)/p+1/t8-,9-/m1/s1
InChIKeyZSADBGIJMUXNQE-RKDXNWHRSA-O
XLogP1.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
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tert-butyl N-(6,6-dimethyl-2-oxopiperidin-3-yl)carbamate
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tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
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tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
CID 11728063
tert-butyl N-[(3S)-2-sulfanylideneazepan-3-yl]carbamate
CID 91546648
tert-butyl N-[(1S)-2-iminocyclohexyl]carbamate
CID 118130143
tert-butyl N-[(9aR)-6-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 71274909

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate (CID 166571691) is tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate is [CH2+][C@@H]1CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1.
What is the InChIKey of tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate?
The InChIKey is ZSADBGIJMUXNQE-RKDXNWHRSA-O. The full InChI is InChI=1S/C12H20N2O3/c1-8-6-5-7-9(10(15)13-8)14-11(16)17-12(2,3)4/h8-9H,1,5-7H2,2-4H3,(H-,13,14,15,16)/p+1/t8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate has a molecular weight of 241.31 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,7R)-7-methyl-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 166571691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).