(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C14H12Cl2FNO4S — CID 11268986

IUPAC(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1Sc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIInChI=1S/C14H12Cl2FNO4S/c15-7-2-1-5(3-8(7)16)23-9-4-6-10(13(6,17)11(19)20)14(9,18)12(21)22/h1-3,6,9-10H,4,18H2,(H,19,20)(H,21,22)/t6-,9-,10+,13-,14+/m1/s1
InChIKeyAHPCTMJLRHKGCX-BSHPRBNJSA-N
MW380.22 g/mol
LogP2.68
Rot. Bonds4

About (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 11268986) has the molecular formula C14H12Cl2FNO4S and a molecular weight of 380.22 g/mol. Its IUPAC name is (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID11268986
Molecular FormulaC14H12Cl2FNO4S
Molecular Weight380.22 g/mol
Exact Mass378.98
IUPAC Name(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1Sc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O
InChIInChI=1S/C14H12Cl2FNO4S/c15-7-2-1-5(3-8(7)16)23-9-4-6-10(13(6,17)11(19)20)14(9,18)12(21)22/h1-3,6,9-10H,4,18H2,(H,19,20)(H,21,22)/t6-,9-,10+,13-,14+/m1/s1
InChIKeyAHPCTMJLRHKGCX-BSHPRBNJSA-N
XLogP2.68
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 11268986) is (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@H]1Sc1ccc(Cl)c(Cl)c1)[C@]2(F)C(=O)O.
What is the InChIKey of (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is AHPCTMJLRHKGCX-BSHPRBNJSA-N. The full InChI is InChI=1S/C14H12Cl2FNO4S/c15-7-2-1-5(3-8(7)16)23-9-4-6-10(13(6,17)11(19)20)14(9,18)12(21)22/h1-3,6,9-10H,4,18H2,(H,19,20)(H,21,22)/t6-,9-,10+,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 380.22 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R,6R)-2-amino-3-(3,4-dichlorophenyl)sulfanyl-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 11268986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).