(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

C16H18NO3- — CID 11859332

IUPAC(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1
InChIKeyPAZJCCJRXYGHRA-CRWXNKLISA-M
MW272.32 g/mol
LogP0.71
Rot. Bonds4

About (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate

(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11859332) has the molecular formula C16H18NO3- and a molecular weight of 272.32 g/mol. Its IUPAC name is (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11859332
Molecular FormulaC16H18NO3-
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C16H19NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1
InChIKeyPAZJCCJRXYGHRA-CRWXNKLISA-M
XLogP0.71
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

sodium (1S,2S,3R,4R)-3-(thiophen-3-ylmethylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 166286319
(2S,3S)-3-(2-phenylethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylate
CID 11922542
(1S,2S,3S,4R)-3-[(3,4-dimethoxyphenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922455
3-[[[(1S,2R,4S,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]amino]methyl]benzoic acid
CID 129435040
3-[(4-fluorophenyl)methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6470275
N-benzyladamantane-2-carboxamide
CID 51191471
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11861214
cis-(2S,3R)-N-benzyl-2,3-diphenylcyclopropane-1-carboxamide
CID 101216317

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 11859332) is (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PAZJCCJRXYGHRA-CRWXNKLISA-M. The full InChI is InChI=1S/C16H19NO3/c18-15(17-9-10-4-2-1-3-5-10)13-11-6-7-12(8-11)14(13)16(19)20/h1-5,11-14H,6-9H2,(H,17,18)(H,19,20)/p-1/t11-,12+,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate?
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 272.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11859332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).