(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

C19H25ClFNO4 — CID 59564931

IUPAC(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)O)c2ccc(Cl)c(F)c2)CCC1(C)C
InChIInChI=1S/C19H25ClFNO4/c1-18(2,3)26-17(25)22-14(8-9-19(22,4)5)15(16(23)24)11-6-7-12(20)13(21)10-11/h6-7,10,14-15H,8-9H2,1-5H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyFBWREBFLAQZIGX-GJZGRUSLSA-N
MW385.86 g/mol
LogP4.83
Rot. Bonds3

About (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid

(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 59564931) has the molecular formula C19H25ClFNO4 and a molecular weight of 385.86 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID59564931
Molecular FormulaC19H25ClFNO4
Molecular Weight385.86 g/mol
Exact Mass385.15
IUPAC Name(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)O)c2ccc(Cl)c(F)c2)CCC1(C)C
InChIInChI=1S/C19H25ClFNO4/c1-18(2,3)26-17(25)22-14(8-9-19(22,4)5)15(16(23)24)11-6-7-12(20)13(21)10-11/h6-7,10,14-15H,8-9H2,1-5H3,(H,23,24)/t14-,15-/m0/s1
InChIKeyFBWREBFLAQZIGX-GJZGRUSLSA-N
XLogP4.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 59564931) is (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is CC(C)(C)OC(=O)N1[C@H]([C@@H](C(=O)O)c2ccc(Cl)c(F)c2)CCC1(C)C.
What is the InChIKey of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is FBWREBFLAQZIGX-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25ClFNO4/c1-18(2,3)26-17(25)22-14(8-9-19(22,4)5)15(16(23)24)11-6-7-12(20)13(21)10-11/h6-7,10,14-15H,8-9H2,1-5H3,(H,23,24)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
(2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 385.86 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-fluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 59564931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).