(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H23ClFNO4 — CID 67010027

IUPAC(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(CF)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C18H23ClFNO4/c1-18(2,3)25-17(24)21-10-12(8-15(21)16(22)23)6-13-5-4-11(9-20)7-14(13)19/h4-5,7,12,15H,6,8-10H2,1-3H3,(H,22,23)/t12-,15+/m1/s1
InChIKeyMNLUKXZFRTUVST-DOMZBBRYSA-N
MW371.84 g/mol
LogP4.06
Rot. Bonds4

About (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67010027) has the molecular formula C18H23ClFNO4 and a molecular weight of 371.84 g/mol. Its IUPAC name is (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67010027
Molecular FormulaC18H23ClFNO4
Molecular Weight371.84 g/mol
Exact Mass371.13
IUPAC Name(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2ccc(CF)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C18H23ClFNO4/c1-18(2,3)25-17(24)21-10-12(8-15(21)16(22)23)6-13-5-4-11(9-20)7-14(13)19/h4-5,7,12,15H,6,8-10H2,1-3H3,(H,22,23)/t12-,15+/m1/s1
InChIKeyMNLUKXZFRTUVST-DOMZBBRYSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
(2S,5R)-5-(2-chlorophenyl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 67257944
(2S)-2-(((tert-butoxy)carbonyl)amino)-3-(2-chloro-4-methylphenyl)propanoic acid
CID 154733879
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
(R)-1-(tert-Butoxycarbonyl)-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2761903
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761967
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761969
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3,4-difluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2762023
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2762029
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylic acid
CID 2762032

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67010027) is (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](Cc2ccc(CF)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MNLUKXZFRTUVST-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H23ClFNO4/c1-18(2,3)25-17(24)21-10-12(8-15(21)16(22)23)6-13-5-4-11(9-20)7-14(13)19/h4-5,7,12,15H,6,8-10H2,1-3H3,(H,22,23)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.84 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-chloro-4-(fluoromethyl)phenyl]methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67010027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).