3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid

C15H20N2O4 — CID 115965790

IUPAC3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)N1CCC(CO)C1)c1ccccc1
InChIInChI=1S/C15H20N2O4/c18-10-11-6-7-17(9-11)15(21)16-13(8-14(19)20)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2,(H,16,21)(H,19,20)
InChIKeyRKZRLXVIWXHATR-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.23
Rot. Bonds5

About 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid

3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 115965790) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID115965790
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)N1CCC(CO)C1)c1ccccc1
InChIInChI=1S/C15H20N2O4/c18-10-11-6-7-17(9-11)15(21)16-13(8-14(19)20)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2,(H,16,21)(H,19,20)
InChIKeyRKZRLXVIWXHATR-UHFFFAOYSA-N
XLogP1.23
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzhydryl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110882580
N-benzhydryl-3-(hydroxymethyl)azetidine-1-carboxamide
CID 121105871
(3S)-3-[(dimethylamino)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]pyrrolidine-1-carboxamide
CID 99625620
3-[(1-methylpyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 60922108
3-hydroxy-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 112626765
3-(hydroxymethyl)-N-[1-(1-phenylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 111444164
3-(hydroxymethyl)-N-(1-naphthalen-2-ylethyl)pyrrolidine-1-carboxamide
CID 111443508
N-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 119485084
3-(hydroxymethyl)-N-[(4-methylphenyl)-phenylmethyl]piperidine-1-carboxamide
CID 110882604
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 104899026
N-(1,2-diphenylethyl)-3-methylpyrrolidine-1-carboxamide
CID 86880551
N-(2,2-diphenylethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 110895013

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid (CID 115965790) is 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)N1CCC(CO)C1)c1ccccc1.
What is the InChIKey of 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is RKZRLXVIWXHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-10-11-6-7-17(9-11)15(21)16-13(8-14(19)20)12-4-2-1-3-5-12/h1-5,11,13,18H,6-10H2,(H,16,21)(H,19,20).
What are the key properties of 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid?
3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 115965790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).