cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C16H19NO3 — CID 125131885

IUPACcis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c18-15(13-9-14(13)16(19)20)17-7-6-12(10-17)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyNWBWIVHGAMDAGH-MELADBBJSA-N
MW273.33 g/mol
LogP1.80
Rot. Bonds4

About cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 125131885) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID125131885
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namecis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](Cc2ccccc2)C1
InChIInChI=1S/C16H19NO3/c18-15(13-9-14(13)16(19)20)17-7-6-12(10-17)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,19,20)/t12-,13-,14+/m0/s1
InChIKeyNWBWIVHGAMDAGH-MELADBBJSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125132640
trans-(1R,2R)-2-[3-[(3,4-difluorophenyl)methyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166239722
2-[3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 166224707
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
[(1R,2R)-2-aminocyclopentyl]-[(3S)-3-benzylpyrrolidin-1-yl]methanone
CID 124777626
(2-aminocyclopentyl)-(3-benzylpyrrolidin-1-yl)methanone;hydrochloride
CID 119725013
2-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119181763
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
2-(3-propylpyrrolidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 115730377
2-(4-benzylpiperidine-1-carbonyl)-N-cycloheptylcyclopropane-1-carboxamide
CID 109139698
1-(4-benzylpiperidin-1-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 108506992
(3-benzylpyrrolidin-1-yl)-piperidin-2-ylmethanone;hydrochloride
CID 119290280

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 125131885) is cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](Cc2ccccc2)C1.
What is the InChIKey of cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is NWBWIVHGAMDAGH-MELADBBJSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(13-9-14(13)16(19)20)17-7-6-12(10-17)8-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,19,20)/t12-,13-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).