tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

C17H23NO4 — CID 11536817

IUPACtert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-5-6-14(18)12-7-9-13(10-8-12)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m1/s1
InChIKeyWIAPYPPGIDQQPV-CQSZACIVSA-N
MW305.37 g/mol
LogP3.55
Rot. Bonds2

About tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (PubChem CID 11536817) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
PubChem CID11536817
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc([C@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-5-6-14(18)12-7-9-13(10-8-12)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m1/s1
InChIKeyWIAPYPPGIDQQPV-CQSZACIVSA-N
XLogP3.55
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl 2-(4-carbamoylphenyl)pyrrolidine-1-carboxylate
CID 170590736
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2-(4-methoxycarbonylphenyl)sulfanylpyrrolidine-1-carboxylate
CID 162412373
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
tert-butyl 4-(4-methoxycarbonylphenyl)-2-methylpiperidine-1-carboxylate
CID 177300820
tert-butyl (2R)-2-(2-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 53469483
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate (CID 11536817) is tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is COC(=O)c1ccc([C@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is WIAPYPPGIDQQPV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-11-5-6-14(18)12-7-9-13(10-8-12)15(19)21-4/h7-10,14H,5-6,11H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 11536817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).