(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

C17H22NO5- — CID 53302207

IUPAC(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)[O-])[C@H](C(C)(C)C)[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)14-13(15(19)20)12(9-18(14)16(21)22)10-5-7-11(23-4)8-6-10/h5-8,12-14H,9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t12?,13-,14-/m0/s1
InChIKeyCBQOBZPSUOXQAU-TTZKSVMKSA-M
MW320.37 g/mol
LogP1.55
Rot. Bonds3

About (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 53302207) has the molecular formula C17H22NO5- and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID53302207
Molecular FormulaC17H22NO5-
Molecular Weight320.37 g/mol
Exact Mass320.15
IUPAC Name(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(C2CN(C(=O)[O-])[C@H](C(C)(C)C)[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-17(2,3)14-13(15(19)20)12(9-18(14)16(21)22)10-5-7-11(23-4)8-6-10/h5-8,12-14H,9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t12?,13-,14-/m0/s1
InChIKeyCBQOBZPSUOXQAU-TTZKSVMKSA-M
XLogP1.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 72815396
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 18660904
4-(4-methoxyphenyl)pyrrolidine-1,3-dicarboxylic acid
CID 135307106
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 18417452
tert-butyl (3R,3aS,7aS)-3-(4-methoxyphenyl)-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 110090483
cis-(1S,2R)-2-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 91536738
4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 22322980
[(3R,4R)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanol
CID 99987286
(3R)-1-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875717

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate (CID 53302207) is (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccc(C2CN(C(=O)[O-])[C@H](C(C)(C)C)[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is CBQOBZPSUOXQAU-TTZKSVMKSA-M. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)14-13(15(19)20)12(9-18(14)16(21)22)10-5-7-11(23-4)8-6-10/h5-8,12-14H,9H2,1-4H3,(H,19,20)(H,21,22)/p-1/t12?,13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate?
(2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-tert-butyl-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53302207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).