4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C16H22N2O4 — CID 76845342

IUPAC4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(c2ccncc2)C1
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-12(13(19)20)16(4,10-18)11-5-7-17-8-6-11/h5-8,12H,9-10H2,1-4H3,(H,19,20)
InChIKeyNOYIPEXINXFGOM-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.29
Rot. Bonds2

About 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 76845342) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID76845342
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(c2ccncc2)C1
InChIInChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-12(13(19)20)16(4,10-18)11-5-7-17-8-6-11/h5-8,12H,9-10H2,1-4H3,(H,19,20)
InChIKeyNOYIPEXINXFGOM-UHFFFAOYSA-N
XLogP2.29
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 97357568
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 156631330
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
1'-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-3'-carboxylic acid
CID 71305423
tert-butyl 1-methyl-7-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 53408539
tert-butyl 3-cyano-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 22236898
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
1-O-tert-butyl 4-O-ethyl 4-pyridin-4-ylpiperidine-1,4-dicarboxylate
CID 58993693
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid;(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 167994280
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 97291630

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 76845342) is 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(c2ccncc2)C1.
What is the InChIKey of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is NOYIPEXINXFGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-15(2,3)22-14(21)18-9-12(13(19)20)16(4,10-18)11-5-7-17-8-6-11/h5-8,12H,9-10H2,1-4H3,(H,19,20).
What are the key properties of 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76845342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).