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

C18H22ClNO5 — CID 120626548

IUPAC(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22ClNO5/c1-2-14(25-15-6-4-3-5-13(15)19)16(21)20-9-12-10-24-8-7-18(12,11-20)17(22)23/h3-6,12,14H,2,7-11H2,1H3,(H,22,23)/t12-,14?,18+/m0/s1
InChIKeyLQLOADNHQHZRSB-QZIJWDRCSA-N
MW367.83 g/mol
LogP2.45
Rot. Bonds5

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

(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120626548) has the molecular formula C18H22ClNO5 and a molecular weight of 367.83 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120626548
Molecular FormulaC18H22ClNO5
Molecular Weight367.83 g/mol
Exact Mass367.12
IUPAC Name(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H22ClNO5/c1-2-14(25-15-6-4-3-5-13(15)19)16(21)20-9-12-10-24-8-7-18(12,11-20)17(22)23/h3-6,12,14H,2,7-11H2,1H3,(H,22,23)/t12-,14?,18+/m0/s1
InChIKeyLQLOADNHQHZRSB-QZIJWDRCSA-N
XLogP2.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-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-[2-(2-methylphenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628536
(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-(2-cyclohexyloxybutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626555
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(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-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628082
(3aS,7aS)-2-[2-(difluoromethoxy)-3-methoxybenzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629166
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
2-(2-chlorophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562993
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120626548) is (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCC(Oc1ccccc1Cl)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is LQLOADNHQHZRSB-QZIJWDRCSA-N. The full InChI is InChI=1S/C18H22ClNO5/c1-2-14(25-15-6-4-3-5-13(15)19)16(21)20-9-12-10-24-8-7-18(12,11-20)17(22)23/h3-6,12,14H,2,7-11H2,1H3,(H,22,23)/t12-,14?,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 367.83 g/mol, XLogP of 2.45, 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-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120626548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).