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

C17H20NO3- — CID 11922437

IUPAC(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H21NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h2-6,10,12-15H,7-9H2,1H3,(H,18,19)(H,20,21)/p-1/t10-,12-,13+,14-,15+/m1/s1
InChIKeySOXODUANAZANAK-LFHLZQBKSA-M
MW286.35 g/mol
LogP1.28
Rot. Bonds4

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

(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11922437) has the molecular formula C17H20NO3- and a molecular weight of 286.35 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11922437
Molecular FormulaC17H20NO3-
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H21NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h2-6,10,12-15H,7-9H2,1H3,(H,18,19)(H,20,21)/p-1/t10-,12-,13+,14-,15+/m1/s1
InChIKeySOXODUANAZANAK-LFHLZQBKSA-M
XLogP1.28
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11861214
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
(1R,2R,3R,4S)-2-N,3-N-bis(1-phenylethyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 101191099
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
3-amino-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119722000
(1R,2S,3S,4R)-3-[[(1S)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152611
(1R,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98152610

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11922437) is (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is C[C@@H](NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])c1ccccc1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is SOXODUANAZANAK-LFHLZQBKSA-M. The full InChI is InChI=1S/C17H21NO3/c1-10(11-5-3-2-4-6-11)18-16(19)14-12-7-8-13(9-12)15(14)17(20)21/h2-6,10,12-15H,7-9H2,1H3,(H,18,19)(H,20,21)/p-1/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11922437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).