(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

C20H27NO3 — CID 124771454

IUPAC(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C20H27NO3/c1-13(7-8-14-5-3-2-4-6-14)21-19(22)17-15-9-11-16(12-10-15)18(17)20(23)24/h2-6,13,15-18H,7-12H2,1H3,(H,21,22)(H,23,24)/t13-,15?,16?,17-,18-/m1/s1
InChIKeyPQDZNBIUIOMHAV-HDXKUCRCSA-N
MW329.44 g/mol
LogP3.26
Rot. Bonds6

About (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid

(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 124771454) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID124771454
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O
InChIInChI=1S/C20H27NO3/c1-13(7-8-14-5-3-2-4-6-14)21-19(22)17-15-9-11-16(12-10-15)18(17)20(23)24/h2-6,13,15-18H,7-12H2,1H3,(H,21,22)(H,23,24)/t13-,15?,16?,17-,18-/m1/s1
InChIKeyPQDZNBIUIOMHAV-HDXKUCRCSA-N
XLogP3.26
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

N-[(2S)-4-phenylbutan-2-yl]cyclopropanecarboxamide
CID 844321
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7409293
1-acetyl-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 71785218
2-phenyl-N-(4-phenylbutan-2-yl)cyclopropane-1-carboxamide
CID 4072324
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
4-(methylamino)-N-(4-phenylbutan-2-yl)oxolane-3-carboxamide
CID 66265448
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
(3R)-1-(benzenesulfonyl)-N-[(2S)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93476471

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 124771454) is (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is C[C@H](CCc1ccccc1)NC(=O)[C@@H]1C2CCC(CC2)[C@H]1C(=O)O.
What is the InChIKey of (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is PQDZNBIUIOMHAV-HDXKUCRCSA-N. The full InChI is InChI=1S/C20H27NO3/c1-13(7-8-14-5-3-2-4-6-14)21-19(22)17-15-9-11-16(12-10-15)18(17)20(23)24/h2-6,13,15-18H,7-12H2,1H3,(H,21,22)(H,23,24)/t13-,15?,16?,17-,18-/m1/s1.
What are the key properties of (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 124771454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).