(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid

C16H22N2O4 — CID 7135694

IUPAC(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(Cc1cccnc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyBGCFJQXFQOROLS-INIZCTEOSA-N
MW306.36 g/mol
LogP2.48
Rot. Bonds3

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

(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid (PubChem CID 7135694) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
PubChem CID7135694
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(Cc1cccnc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/t16-/m0/s1
InChIKeyBGCFJQXFQOROLS-INIZCTEOSA-N
XLogP2.48
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 152697309
2-[(2-methylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398120
tert-butyl 3-amino-3-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 83694151
(2S)-2-benzyl-1-(3,3-dimethylbutoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 71391116
(2R)-2-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145394
(2S)-2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 125448977
2-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 131631787
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 4205688
(2R)-2-[(4-tert-butylphenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 7145572
tert-butyl 2-(methylcarbamoyl)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123270754
(2S)-2-[(Z)-3-[tert-butyl(dimethyl)silyl]prop-2-enyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 102086979
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2-phenylmethoxyethyl)azetidine-2-carboxylic acid
CID 134128408

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid (CID 7135694) is (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@]1(Cc1cccnc1)C(=O)O.
What is the InChIKey of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BGCFJQXFQOROLS-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid?
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 7135694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).