(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C16H20N2O3 — CID 175552088

IUPAC(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Cc2cccc(C(=O)N3CCC3)c2)CN1
InChIInChI=1S/C16H20N2O3/c19-15(18-5-2-6-18)13-4-1-3-11(8-13)7-12-9-14(16(20)21)17-10-12/h1,3-4,8,12,14,17H,2,5-7,9-10H2,(H,20,21)/t12?,14-/m0/s1
InChIKeyBNUCHAJQTNSEAZ-PYMCNQPYSA-N
MW288.35 g/mol
LogP1.14
Rot. Bonds4

About (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175552088) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175552088
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(Cc2cccc(C(=O)N3CCC3)c2)CN1
InChIInChI=1S/C16H20N2O3/c19-15(18-5-2-6-18)13-4-1-3-11(8-13)7-12-9-14(16(20)21)17-10-12/h1,3-4,8,12,14,17H,2,5-7,9-10H2,(H,20,21)/t12?,14-/m0/s1
InChIKeyBNUCHAJQTNSEAZ-PYMCNQPYSA-N
XLogP1.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 117270170
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 53398259
3-(azetidine-1-carbonyl)benzoic acid
CID 127019188
4-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 53398246
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
(2S,4S)-4-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 118704946
methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119747850
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 175552088) is (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(Cc2cccc(C(=O)N3CCC3)c2)CN1.
What is the InChIKey of (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BNUCHAJQTNSEAZ-PYMCNQPYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-15(18-5-2-6-18)13-4-1-3-11(8-13)7-12-9-14(16(20)21)17-10-12/h1,3-4,8,12,14,17H,2,5-7,9-10H2,(H,20,21)/t12?,14-/m0/s1.
What are the key properties of (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[3-(azetidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175552088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).