(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate

C15H19N2O4- — CID 7135712

IUPAC(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccccn2)C1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-8-10(11(9-17)13(18)19)12-6-4-5-7-16-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)/p-1/t10-,11-/m1/s1
InChIKeyBCVDNYNGCYPVGC-GHMZBOCLSA-M
MW291.33 g/mol
LogP0.78
Rot. Bonds2

About (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate

(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate (PubChem CID 7135712) has the molecular formula C15H19N2O4- and a molecular weight of 291.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
PubChem CID7135712
Molecular FormulaC15H19N2O4-
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Name(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccccn2)C1
InChIInChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-8-10(11(9-17)13(18)19)12-6-4-5-7-16-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)/p-1/t10-,11-/m1/s1
InChIKeyBCVDNYNGCYPVGC-GHMZBOCLSA-M
XLogP0.78
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 7145940
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-2-ylpyrrolidine-3-carboxylate
CID 7145997
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-propan-2-ylphenyl)pyrrolidine-3-carboxylate
CID 156593992
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
1-O-tert-butyl 3-O-methyl (3S)-4-pyridin-4-ylpyrrolidine-1,3-dicarboxylate
CID 177024123
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
tert-butyl (3S,4S)-3-methyl-4-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 122151475
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
(3R,4R)-4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 34180169
tert-butyl 3,5-dimethyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 59406986

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate?
The IUPAC name of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate (CID 7135712) is (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate?
The canonical SMILES for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)[O-])[C@H](c2ccccn2)C1.
What is the InChIKey of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate?
The InChIKey is BCVDNYNGCYPVGC-GHMZBOCLSA-M. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)17-8-10(11(9-17)13(18)19)12-6-4-5-7-16-12/h4-7,10-11H,8-9H2,1-3H3,(H,18,19)/p-1/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate?
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 7135712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).