(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C17H20ClNO4S — CID 120628672

IUPAC(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCSc1ccc(Cl)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClNO4S/c18-13-1-3-14(4-2-13)24-8-5-15(20)19-9-12-10-23-7-6-17(12,11-19)16(21)22/h1-4,12H,5-11H2,(H,21,22)/t12-,17+/m0/s1
InChIKeyIDZPKFDHHMCCTL-YVEFUNNKSA-N
MW369.87 g/mol
LogP2.77
Rot. Bonds5

About (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628672) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628672
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCSc1ccc(Cl)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClNO4S/c18-13-1-3-14(4-2-13)24-8-5-15(20)19-9-12-10-23-7-6-17(12,11-19)16(21)22/h1-4,12H,5-11H2,(H,21,22)/t12-,17+/m0/s1
InChIKeyIDZPKFDHHMCCTL-YVEFUNNKSA-N
XLogP2.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-[4-(4-chlorophenyl)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626643
(3aS,7aS)-2-(3-methylsulfanylpropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626602
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
(3aR,7aR)-2-(3-phenoxypropanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340689
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,7aS)-2-[3-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628734
(3aS,7aS)-2-[4-(4-methoxyphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627264
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(3aS,7aS)-2-[3-(2-methoxyethoxy)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627344

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628672) is (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(CCSc1ccc(Cl)cc1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is IDZPKFDHHMCCTL-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H20ClNO4S/c18-13-1-3-14(4-2-13)24-8-5-15(20)19-9-12-10-23-7-6-17(12,11-19)16(21)22/h1-4,12H,5-11H2,(H,21,22)/t12-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 369.87 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).