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

C17H20ClNO4S — CID 120628734

IUPAC(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CSCc1cccc(Cl)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClNO4S/c18-14-3-1-2-12(6-14)9-24-10-15(20)19-7-13-8-23-5-4-17(13,11-19)16(21)22/h1-3,6,13H,4-5,7-11H2,(H,21,22)/t13-,17+/m0/s1
InChIKeyDCRYXQAGUQRIQP-SUMWQHHRSA-N
MW369.87 g/mol
LogP2.52
Rot. Bonds5

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

(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628734) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628734
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CSCc1cccc(Cl)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClNO4S/c18-14-3-1-2-12(6-14)9-24-10-15(20)19-7-13-8-23-5-4-17(13,11-19)16(21)22/h1-3,6,13H,4-5,7-11H2,(H,21,22)/t13-,17+/m0/s1
InChIKeyDCRYXQAGUQRIQP-SUMWQHHRSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-[3-(4-chlorophenyl)sulfanylpropanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628672
(3aS,7aS)-2-(2-naphthalen-2-ylsulfanylacetyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628654
(3aS,7aS)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627714
(3aS,7aS)-2-[2-(1,3-benzodioxol-5-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627462
(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-(4-fluorophenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628090
(3aR,7aR)-2-[2-(4-fluorophenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137342174
1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146305
(3aS,7aS)-2-(4-phenylmethoxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628768
(3aS,7aS)-2-[2-(3-chloro-2-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627842
(3aS,7aS)-2-[3-(4-tert-butylphenyl)propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627562

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628734) is (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(CSCc1cccc(Cl)c1)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is DCRYXQAGUQRIQP-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H20ClNO4S/c18-14-3-1-2-12(6-14)9-24-10-15(20)19-7-13-8-23-5-4-17(13,11-19)16(21)22/h1-3,6,13H,4-5,7-11H2,(H,21,22)/t13-,17+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-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 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).