3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C17H23ClN2O4 — CID 162691225

IUPAC3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(23)20-9-8-17(11-20,14(21)22)19-10-12-4-6-13(18)7-5-12/h4-7,19H,8-11H2,1-3H3,(H,21,22)
InChIKeyMGWOBOAGAUFABA-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.89
Rot. Bonds4

About 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 162691225) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID162691225
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)cc2)(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(23)20-9-8-17(11-20,14(21)22)19-10-12-4-6-13(18)7-5-12/h4-7,19H,8-11H2,1-3H3,(H,21,22)
InChIKeyMGWOBOAGAUFABA-UHFFFAOYSA-N
XLogP2.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
1-[(4-chlorophenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81168085
tert-butyl 4-(benzylamino)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 146249261
azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
tert-butyl 2-[[(4-chlorophenyl)methylcarbamoylamino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 166834739
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl 4-[4-[(4-chlorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 162652866
tert-butyl 6-[(4-chlorophenyl)methylcarbamoylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166834913
tert-butyl 3-[tert-butylsulfinyl(methyl)amino]-3-[(4-chlorophenyl)methyl]pyrrolidine-1-carboxylate
CID 130439975
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 162691225) is 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCC(NCc2ccc(Cl)cc2)(C(=O)O)C1.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MGWOBOAGAUFABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-16(2,3)24-15(23)20-9-8-17(11-20,14(21)22)19-10-12-4-6-13(18)7-5-12/h4-7,19H,8-11H2,1-3H3,(H,21,22).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 354.83 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162691225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).