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

C18H30N2O4 — CID 90883687

IUPACtert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(23)19-14-11-7-8-12-20(16(14)22)15(21)13-9-5-4-6-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyJFRFHQHAOAJFQS-AWEZNQCLSA-N
MW338.45 g/mol
LogP3.00
Rot. Bonds2

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

tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate (PubChem CID 90883687) has the molecular formula C18H30N2O4 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
PubChem CID90883687
Molecular FormulaC18H30N2O4
Molecular Weight338.45 g/mol
Exact Mass338.22
IUPAC Nametert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CCCCC2)C1=O
InChIInChI=1S/C18H30N2O4/c1-18(2,3)24-17(23)19-14-11-7-8-12-20(16(14)22)15(21)13-9-5-4-6-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyJFRFHQHAOAJFQS-AWEZNQCLSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(dimethylcarbamoyl)-2-oxoazepan-3-yl]carbamate
CID 21101908
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
(2R)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]propanoic acid
CID 50998131
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate (CID 90883687) is tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCN(C(=O)C2CCCCC2)C1=O.
What is the InChIKey of tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate?
The InChIKey is JFRFHQHAOAJFQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)24-17(23)19-14-11-7-8-12-20(16(14)22)15(21)13-9-5-4-6-10-13/h13-14H,4-12H2,1-3H3,(H,19,23)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 3.00, 2 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-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 90883687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).