(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C17H23NO4 — CID 51695333

IUPAC(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQWSDKECXUGMZES-UONOGXRCSA-N
MW305.37 g/mol
LogP3.38
Rot. Bonds2

About (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 51695333) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID51695333
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQWSDKECXUGMZES-UONOGXRCSA-N
XLogP3.38
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

potassium 2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 4715370
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2,3-dicarboxylic acid
CID 67220720
tert-butyl (2S,3R)-3-amino-2-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 124671016
tert-butyl (2R,3S)-3-amino-2-(2-bromophenyl)pyrrolidine-1-carboxylate
CID 125452269
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 51695333) is (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1[C@@H](C(=O)O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QWSDKECXUGMZES-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23NO4/c1-11-7-5-6-8-12(11)14-13(15(19)20)9-10-18(14)16(21)22-17(2,3)4/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 51695333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).