trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

C18H23NO3 — CID 124778341

IUPACtrans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H](C(=O)N2CC[C@@H](c3ccccc3)C2)C1
InChIInChI=1S/C18H23NO3/c20-17(14-7-4-8-15(11-14)18(21)22)19-10-9-16(12-19)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKeyBDTHSAWIHTZPBR-BZUAXINKSA-N
MW301.39 g/mol
LogP2.89
Rot. Bonds3

About trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 124778341) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID124778341
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametrans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H](C(=O)N2CC[C@@H](c3ccccc3)C2)C1
InChIInChI=1S/C18H23NO3/c20-17(14-7-4-8-15(11-14)18(21)22)19-10-9-16(12-19)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,21,22)/t14-,15-,16-/m1/s1
InChIKeyBDTHSAWIHTZPBR-BZUAXINKSA-N
XLogP2.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-aminocyclohexyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 119724972
[(1S,3R)-3-phenylcyclopentyl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
CID 161457507
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
(2-hydroxycyclopentyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 110014366
5-(3-phenylpyrrolidine-1-carbonyl)oxolane-2-carboxylic acid
CID 102688432
cis-(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 139534269
oxolan-2-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 110871538
(3-aminocyclohexyl)-(3-methyl-4-phenylpiperidin-1-yl)methanone
CID 119805710
3-(3-methylpiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63790111
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(3R)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-phenylpyrrolidine-1-carboxamide
CID 95592066
cis-(1R,3S)-3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)cyclohexane-1-carboxylic acid
CID 124606569

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid (CID 124778341) is trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@@H](C(=O)N2CC[C@@H](c3ccccc3)C2)C1.
What is the InChIKey of trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is BDTHSAWIHTZPBR-BZUAXINKSA-N. The full InChI is InChI=1S/C18H23NO3/c20-17(14-7-4-8-15(11-14)18(21)22)19-10-9-16(12-19)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H,21,22)/t14-,15-,16-/m1/s1.
What are the key properties of trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124778341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).