(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate

C29H32ClFN2O8S — CID 173121207

IUPAC(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)[O-])CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/t25?,29-,33?/m1/s1
InChIKeyHTRUNUHMUPUFDS-UOCFFYQNSA-N
MW623.10 g/mol
LogP3.63
Rot. Bonds10

About (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate

(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 173121207) has the molecular formula C29H32ClFN2O8S and a molecular weight of 623.10 g/mol. Its IUPAC name is (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate
PubChem CID173121207
Molecular FormulaC29H32ClFN2O8S
Molecular Weight623.10 g/mol
Exact Mass622.16
IUPAC Name(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate
SMILESCCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)[O-])CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl
InChIInChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/t25?,29-,33?/m1/s1
InChIKeyHTRUNUHMUPUFDS-UOCFFYQNSA-N
XLogP3.63
TPSA141.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.10
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate (CID 173121207) is (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate is CCOC(=O)C1=CCCCC1S(=O)(=O)N(C[N+]1(C(=O)[O-])CCC[C@@]1(Cc1ccccc1)C(=O)O)c1ccc(F)cc1Cl.
What is the InChIKey of (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is HTRUNUHMUPUFDS-UOCFFYQNSA-N. The full InChI is InChI=1S/C29H32ClFN2O8S/c1-2-41-26(34)22-11-6-7-12-25(22)42(39,40)32(24-14-13-21(31)17-23(24)30)19-33(28(37)38)16-8-15-29(33,27(35)36)18-20-9-4-3-5-10-20/h3-5,9-11,13-14,17,25H,2,6-8,12,15-16,18-19H2,1H3,(H-,35,36,37,38)/t25?,29-,33?/m1/s1.
What are the key properties of (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate?
(2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 623.10 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-carboxy-1-[(2-chloro-N-(2-ethoxycarbonylcyclohex-2-en-1-yl)sulfonyl-4-fluoroanilino)methyl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 173121207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).