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

C18H22NO3- — CID 11861214

IUPAC(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@H](NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+,16+/m1/s1
InChIKeyNXKDKEVNETWTOP-YXMSTPNBSA-M
MW300.38 g/mol
LogP1.67
Rot. Bonds5

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

(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11861214) has the molecular formula C18H22NO3- and a molecular weight of 300.38 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11861214
Molecular FormulaC18H22NO3-
Molecular Weight300.38 g/mol
Exact Mass300.16
IUPAC Name(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC[C@H](NC(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)[O-])c1ccccc1
InChIInChI=1S/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+,16+/m1/s1
InChIKeyNXKDKEVNETWTOP-YXMSTPNBSA-M
XLogP1.67
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1S,2S,3R,4R)-3-[[(1R)-1-phenylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 11922437
(1R,2S,3S,4S)-3-(benzylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 11859332
N-(1-phenylpropyl)piperidine-4-carboxamide;hydrochloride
CID 119279862
1-methyl-N-(1-phenylpropyl)piperidine-4-carboxamide
CID 50875269
2,2,3,3-tetrafluoro-N-(1-phenylpropyl)propanamide
CID 113250858
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
6-(1-phenylpropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 17281542
N-(1-phenylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119279865
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155
3-amino-N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119669695
(3R)-1-methyl-N-[(1S)-1-phenylpropyl]piperidine-3-carboxamide
CID 99970401
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11861214) is (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is CC[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,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NXKDKEVNETWTOP-YXMSTPNBSA-M. The full InChI is InChI=1S/C18H23NO3/c1-2-14(11-6-4-3-5-7-11)19-17(20)15-12-8-9-13(10-12)16(15)18(21)22/h3-7,12-16H,2,8-10H2,1H3,(H,19,20)(H,21,22)/p-1/t12-,13+,14+,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 300.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[(1S)-1-phenylpropyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11861214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).