(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C21H23NO5 — CID 70543546

IUPAC(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(c1ccccc1)C1(O)C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c1-15(17-10-6-3-7-11-17)21(26)12-18(19(23)24)22(14-21)20(25)27-13-16-8-4-2-5-9-16/h2-11,15,18,26H,12-14H2,1H3,(H,23,24)/t15?,18-,21?/m0/s1
InChIKeyJZAMKFRKVVDERE-GFBDMGBSSA-N
MW369.42 g/mol
LogP3.02
Rot. Bonds5

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

(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70543546) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70543546
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC(c1ccccc1)C1(O)C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23NO5/c1-15(17-10-6-3-7-11-17)21(26)12-18(19(23)24)22(14-21)20(25)27-13-16-8-4-2-5-9-16/h2-11,15,18,26H,12-14H2,1H3,(H,23,24)/t15?,18-,21?/m0/s1
InChIKeyJZAMKFRKVVDERE-GFBDMGBSSA-N
XLogP3.02
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.02
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
(3R)-2-phenylmethoxycarbonyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 155904367
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
(2S)-4-hydroxy-4-naphthalen-2-yl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 22817592
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70543546) is (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC(c1ccccc1)C1(O)C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is JZAMKFRKVVDERE-GFBDMGBSSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(17-10-6-3-7-11-17)21(26)12-18(19(23)24)22(14-21)20(25)27-13-16-8-4-2-5-9-16/h2-11,15,18,26H,12-14H2,1H3,(H,23,24)/t15?,18-,21?/m0/s1.
What are the key properties of (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-4-(1-phenylethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70543546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).