(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C23H21NO5 — CID 22817592

IUPAC(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)(c2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-21(26)20-13-23(28,19-11-10-17-8-4-5-9-18(17)12-19)15-24(20)22(27)29-14-16-6-2-1-3-7-16/h1-12,20,28H,13-15H2,(H,25,26)/t20-,23?/m0/s1
InChIKeyYFGBDYFAPBILHS-AJZOCDQUSA-N
MW391.42 g/mol
LogP3.52
Rot. Bonds4

About (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 22817592) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID22817592
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)(c2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H21NO5/c25-21(26)20-13-23(28,19-11-10-17-8-4-5-9-18(17)12-19)15-24(20)22(27)29-14-16-6-2-1-3-7-16/h1-12,20,28H,13-15H2,(H,25,26)/t20-,23?/m0/s1
InChIKeyYFGBDYFAPBILHS-AJZOCDQUSA-N
XLogP3.52
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442
benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70543546
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 90705939
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 22817592) is (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)(c2ccc3ccccc3c2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is YFGBDYFAPBILHS-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H21NO5/c25-21(26)20-13-23(28,19-11-10-17-8-4-5-9-18(17)12-19)15-24(20)22(27)29-14-16-6-2-1-3-7-16/h1-12,20,28H,13-15H2,(H,25,26)/t20-,23?/m0/s1.
What are the key properties of (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22817592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).