ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate

C12H21NO2 — CID 98277095

IUPACethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
SMILESCCOC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)13-8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,10-,11-/m0/s1
InChIKeyKPSNZBHCVXBRQF-NAKRPEOUSA-N
MW211.30 g/mol
LogP2.56
Rot. Bonds3

About ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate

ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate (PubChem CID 98277095) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
PubChem CID98277095
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nameethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
SMILESCCOC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H21NO2/c1-3-15-12(14)13-8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,10-,11-/m0/s1
InChIKeyKPSNZBHCVXBRQF-NAKRPEOUSA-N
XLogP2.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]urea
CID 98054797
4-amino-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanamide;hydrochloride
CID 120558701
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-bromoacetamide
CID 60651144
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137773
N,N'-bis[1-(2-bicyclo[2.2.1]heptanyl)ethyl]pentanediamide
CID 3500052
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-chloroacetamide
CID 98137772
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbutanamide
CID 98233114
1-N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]cyclohexane-1,4-dicarboxamide
CID 98390836
phenyl N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate
CID 98080564
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
methyl 4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-4-oxobutanoate
CID 108808723

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate?
The IUPAC name of ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate (CID 98277095) is ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate.
What is the SMILES notation for ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate?
The canonical SMILES for ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate is CCOC(=O)N[C@@H](C)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate?
The InChIKey is KPSNZBHCVXBRQF-NAKRPEOUSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-15-12(14)13-8(2)11-7-9-4-5-10(11)6-9/h8-11H,3-7H2,1-2H3,(H,13,14)/t8-,9-,10-,11-/m0/s1.
What are the key properties of ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate?
ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate has a molecular weight of 211.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamate is sourced from PubChem (CID 98277095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).