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

C19H24ClF2NO4 — CID 66845566

IUPAC(2S)-2-(4-chloro-2,5-difluorophenyl)-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)c2cc(F)c(Cl)cc2F)CCC1(C)C
InChIInChI=1S/C19H24ClF2NO4/c1-18(2,3)27-17(26)23-14(6-7-19(23,4)5)15(16(24)25)10-8-13(22)11(20)9-12(10)21/h8-9,14-15H,6-7H2,1-5H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyRLBNHAJVQMVXSG-GJZGRUSLSA-N
MW403.85 g/mol
LogP4.96
Rot. Bonds3

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

(2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (PubChem CID 66845566) has the molecular formula C19H24ClF2NO4 and a molecular weight of 403.85 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
PubChem CID66845566
Molecular FormulaC19H24ClF2NO4
Molecular Weight403.85 g/mol
Exact Mass403.14
IUPAC Name(2S)-2-(4-chloro-2,5-difluorophenyl)-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)c2cc(F)c(Cl)cc2F)CCC1(C)C
InChIInChI=1S/C19H24ClF2NO4/c1-18(2,3)27-17(26)23-14(6-7-19(23,4)5)15(16(24)25)10-8-13(22)11(20)9-12(10)21/h8-9,14-15H,6-7H2,1-5H3,(H,24,25)/t14-,15-/m0/s1
InChIKeyRLBNHAJVQMVXSG-GJZGRUSLSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of (2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid (CID 66845566) is (2S)-2-(4-chloro-2,5-difluorophenyl)-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-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-chloro-2,5-difluorophenyl)-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)c2cc(F)c(Cl)cc2F)CCC1(C)C.
What is the InChIKey of (2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is RLBNHAJVQMVXSG-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24ClF2NO4/c1-18(2,3)27-17(26)23-14(6-7-19(23,4)5)15(16(24)25)10-8-13(22)11(20)9-12(10)21/h8-9,14-15H,6-7H2,1-5H3,(H,24,25)/t14-,15-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid?
(2S)-2-(4-chloro-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 403.85 g/mol, XLogP of 4.96, 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-2,5-difluorophenyl)-2-[(2S)-5,5-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 66845566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).