trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H19NO3 — CID 129467421

IUPACtrans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-10-4-2-3-5-12(10)11-6-7-17(9-11)15(18)13-8-14(13)16(19)20/h2-5,11,13-14H,6-9H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1
InChIKeyKCGONQWXSZVWFE-MRVWCRGKSA-N
MW273.33 g/mol
LogP2.03
Rot. Bonds3

About trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 129467421) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID129467421
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametrans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccccc1[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)C1
InChIInChI=1S/C16H19NO3/c1-10-4-2-3-5-12(10)11-6-7-17(9-11)15(18)13-8-14(13)16(19)20/h2-5,11,13-14H,6-9H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1
InChIKeyKCGONQWXSZVWFE-MRVWCRGKSA-N
XLogP2.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
N,N-dimethyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 95293027
(4S)-1-methyl-4-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 95278838
1-[2-(2-methylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 84588684
3-methyl-1-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]butan-1-one
CID 95296201
(2R)-2-amino-1-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119314086
[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95292486
[2-(2-methylphenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 71930075
2-[4-[(2-methylbenzoyl)amino]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119180811
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
1-azabicyclo[3.3.1]nonan-5-yl-[3-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 138030571
[(3R)-3-aminopyrrolidin-1-yl]-[2-(2-methylphenyl)cyclopropyl]methanone;hydrochloride
CID 119412430

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 129467421) is trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1ccccc1[C@@H]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)O)C1.
What is the InChIKey of trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCGONQWXSZVWFE-MRVWCRGKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-4-2-3-5-12(10)11-6-7-17(9-11)15(18)13-8-14(13)16(19)20/h2-5,11,13-14H,6-9H2,1H3,(H,19,20)/t11-,13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129467421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).