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

C17H21NO4 — CID 125132640

IUPACcis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@H](COCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c19-16(14-8-15(14)17(20)21)18-7-6-13(9-18)11-22-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyLSKLOYGKNWRJPO-SOUVJXGZSA-N
MW303.36 g/mol
LogP1.77
Rot. Bonds6

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

cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 125132640) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID125132640
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namecis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@H](COCc2ccccc2)C1
InChIInChI=1S/C17H21NO4/c19-16(14-8-15(14)17(20)21)18-7-6-13(9-18)11-22-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,21)/t13-,14-,15+/m0/s1
InChIKeyLSKLOYGKNWRJPO-SOUVJXGZSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 124699470
3-(phenylmethoxymethyl)pyrrolidine-1-carboxamide
CID 130818239
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-pyrrolidin-2-ylmethanone
CID 119336604
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone
CID 119336588
[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119336587
5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
(5,5-dimethylpyrrolidin-3-yl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 166280436
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 120795169
4-[3-oxo-3-[(3S)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702768
2-amino-3-methoxy-1-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 120991036
4-[3-oxo-3-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]propyl]benzoic acid
CID 124702763

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 125132640) is cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@@H]1C(=O)N1CC[C@H](COCc2ccccc2)C1.
What is the InChIKey of cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is LSKLOYGKNWRJPO-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H21NO4/c19-16(14-8-15(14)17(20)21)18-7-6-13(9-18)11-22-10-12-4-2-1-3-5-12/h1-5,13-15H,6-11H2,(H,20,21)/t13-,14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(3S)-3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125132640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).