tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate

C16H30N2O3 — CID 95975128

IUPACtert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
SMILESCC(C)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(2)17-14(19)12-9-7-6-8-10-13(12)18-15(20)21-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1
InChIKeyGPMOVCPNFWTWNJ-QWHCGFSZSA-N
MW298.43 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate

tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate (PubChem CID 95975128) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
PubChem CID95975128
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
SMILESCC(C)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O3/c1-11(2)17-14(19)12-9-7-6-8-10-13(12)18-15(20)21-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1
InChIKeyGPMOVCPNFWTWNJ-QWHCGFSZSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S,2R)-2-(propan-2-ylcarbamoyl)cyclohexyl]carbamate;cis-(1R,2S)-2-amino-N-propan-2-ylcyclohexane-1-carboxamide;cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid;hydrochloride
CID 159578071
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
tert-butyl N-[(1S,2R)-2-(propan-2-ylamino)cyclohexyl]carbamate
CID 96555526
tert-butyl N-[(1R,2S)-2-[[4-(hydroxymethyl)cyclohexyl]carbamoyl]cycloheptyl]carbamate
CID 99629367
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
tert-butyl N-[(1S,2R)-2-[(1-methylcyclobutyl)methylcarbamoyl]cyclooctyl]carbamate
CID 168782686
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
CID 104701400
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504
tert-butyl N-[2-(3-hydroxyazetidine-1-carbonyl)cyclooctyl]carbamate
CID 102559856
methyl N-[(2S)-3-methyl-1-oxo-1-[[(1S,2S)-2-(propan-2-ylcarbamoyl)cyclohexyl]amino]butan-2-yl]carbamate
CID 58185325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate (CID 95975128) is tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate is CC(C)NC(=O)[C@H]1CCCCC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate?
The InChIKey is GPMOVCPNFWTWNJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-11(2)17-14(19)12-9-7-6-8-10-13(12)18-15(20)21-16(3,4)5/h11-13H,6-10H2,1-5H3,(H,17,19)(H,18,20)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate?
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate has a molecular weight of 298.43 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate is sourced from PubChem (CID 95975128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).