[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate

C12H21NO2 — CID 46700884

IUPAC[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CC2CCC1C2
InChIInChI=1S/C12H21NO2/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3,(H,13,14)/t9?,10?,11-/m0/s1
InChIKeyNKHCFCYNTBJWOA-ILDUYXDCSA-N
MW211.30 g/mol
LogP2.70
Rot. Bonds4

About [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate

[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate (PubChem CID 46700884) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
PubChem CID46700884
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H]1CC2CCC1C2
InChIInChI=1S/C12H21NO2/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3,(H,13,14)/t9?,10?,11-/m0/s1
InChIKeyNKHCFCYNTBJWOA-ILDUYXDCSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl N-butylcarbamate
CID 165447718
ethane;(2-ethylcyclopropyl) N-butylcarbamate
CID 144521801
2-(2-bicyclo[2.2.1]heptanyl)-N-butylacetamide
CID 78784658
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-butylcarbamate
CID 58534266
(1R,2R,4R)-N-octylbicyclo[2.2.1]heptane-2-carboxamide
CID 98289110
4-O-(2-bicyclo[2.2.1]heptanyl) 1-O-propyl butanedioate
CID 91702543
[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl] N-(thiophen-2-ylmethyl)carbamate
CID 3246426
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-pentylcarbamate
CID 58715353
(5-methyl-2-propan-2-ylcyclohexyl) N-octylcarbamate
CID 91726626
[(1S,2R)-2-methylcyclohexyl] N-[6-[[(1S,2S)-2-methylcyclohexyl]oxycarbonylamino]hexyl]carbamate
CID 124922659
2-hexoxybicyclo[2.2.1]heptane
CID 56615606
aminomethyl N-butylcarbamate
CID 139491046

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate?
The IUPAC name of [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate (CID 46700884) is [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate.
What is the SMILES notation for [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate?
The canonical SMILES for [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate is CCCCNC(=O)O[C@H]1CC2CCC1C2.
What is the InChIKey of [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate?
The InChIKey is NKHCFCYNTBJWOA-ILDUYXDCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h9-11H,2-8H2,1H3,(H,13,14)/t9?,10?,11-/m0/s1.
What are the key properties of [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate?
[(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate has a molecular weight of 211.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-bicyclo[2.2.1]heptanyl] N-butylcarbamate is sourced from PubChem (CID 46700884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).