4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C16H21NO5 — CID 141213122

IUPAC4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC[C@@H](CO)C1CN(C(=O)OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H21NO5/c1-11(9-18)13-7-17(8-14(13)15(19)20)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,19,20)/t11-,13?,14?/m0/s1
InChIKeyYMSQRMADUVEMJK-XGNXJENSSA-N
MW307.35 g/mol
LogP1.58
Rot. Bonds5

About 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 141213122) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID141213122
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC[C@@H](CO)C1CN(C(=O)OCc2ccccc2)CC1C(=O)O
InChIInChI=1S/C16H21NO5/c1-11(9-18)13-7-17(8-14(13)15(19)20)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,19,20)/t11-,13?,14?/m0/s1
InChIKeyYMSQRMADUVEMJK-XGNXJENSSA-N
XLogP1.58
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-methyl 4-[(2R)-1-hydroxypropan-2-yl]pyrrolidine-1,3-dicarboxylate
CID 67490800
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
1-O-benzyl 3-O-ethyl (3R,4R)-4-(difluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 162471277
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
CID 140847052
CID 140847052

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 141213122) is 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is C[C@@H](CO)C1CN(C(=O)OCc2ccccc2)CC1C(=O)O.
What is the InChIKey of 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is YMSQRMADUVEMJK-XGNXJENSSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(9-18)13-7-17(8-14(13)15(19)20)16(21)22-10-12-5-3-2-4-6-12/h2-6,11,13-14,18H,7-10H2,1H3,(H,19,20)/t11-,13?,14?/m0/s1.
What are the key properties of 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-hydroxypropan-2-yl]-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 141213122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).