tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C17H23ClN2O4 — CID 11934895

IUPACtert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)15(21)19-11-7-8-14(23-4)12(18)10-11/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyAUSRUBDOFNQZDP-ZDUSSCGKSA-N
MW354.83 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11934895) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID11934895
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Nametert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)15(21)19-11-7-8-14(23-4)12(18)10-11/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyAUSRUBDOFNQZDP-ZDUSSCGKSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2876068
tert-butyl (2R)-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 797689
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
tert-butyl (2S)-2-[[3-methyl-4-[2-methyl-4-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 118691654
tert-butyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 11937062
tert-butyl 2-[(3-acetamidophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 51149886
tert-butyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 2884114
tert-butyl 2-[[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 55661927
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2S)-2-[[4-methyl-3-[2-methyl-5-[[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 142736563
tert-butyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 110625462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 11934895) is tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AUSRUBDOFNQZDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-5-6-13(20)15(21)19-11-7-8-14(23-4)12(18)10-11/h7-8,10,13H,5-6,9H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 354.83 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11934895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).