(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H23ClN2O4 — CID 162346787

IUPAC(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(c1cccc(Cl)c1)[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-13(9-14(20)15(21)22)19(4)12-7-5-6-11(18)8-12/h5-8,13-14H,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyFVGNPVFPTQKULI-KBPBESRZSA-N
MW354.83 g/mol
LogP3.24
Rot. Bonds3

About (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 162346787) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID162346787
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCN(c1cccc(Cl)c1)[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-13(9-14(20)15(21)22)19(4)12-7-5-6-11(18)8-12/h5-8,13-14H,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1
InChIKeyFVGNPVFPTQKULI-KBPBESRZSA-N
XLogP3.24
TPSA70.08 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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 157025795
(2S,4S)-4-[3-(diethylamino)phenoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831425
(2S,4S)-4-(4-chloro-2-methylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831356
(2S,4S)-4-(2,4-dichloronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 56831323
(2R,4R)-4-(4-chloro-2-ethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98006922
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-1-yloxypyrrolidine-2-carboxylic acid
CID 53411329
(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
(2S,4R)-4-benzoyloxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14213923
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
(2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144771164

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 162346787) is (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CN(c1cccc(Cl)c1)[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FVGNPVFPTQKULI-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c1-17(2,3)24-16(23)20-10-13(9-14(20)15(21)22)19(4)12-7-5-6-11(18)8-12/h5-8,13-14H,9-10H2,1-4H3,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 354.83 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chloro-N-methylanilino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162346787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).