(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H23ClN2O4 — CID 137344646

IUPAC(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCN1C[C@@H]2COCC[C@]2(C(=O)O)C1)NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN2O4/c19-15-4-2-1-3-13(15)9-20-16(22)5-7-21-10-14-11-25-8-6-18(14,12-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m1/s1
InChIKeyNRYFWSZVDPUELV-KDOFPFPSSA-N
MW366.85 g/mol
LogP1.77
Rot. Bonds6

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

(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 137344646) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID137344646
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESO=C(CCN1C[C@@H]2COCC[C@]2(C(=O)O)C1)NCc1ccccc1Cl
InChIInChI=1S/C18H23ClN2O4/c19-15-4-2-1-3-13(15)9-20-16(22)5-7-21-10-14-11-25-8-6-18(14,12-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m1/s1
InChIKeyNRYFWSZVDPUELV-KDOFPFPSSA-N
XLogP1.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
(3aS,7aS)-2-(1-benzylpiperidine-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627369
(3aR,7aR)-2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343933
(3aS,7aS)-2-[2-(2-chlorophenoxy)butanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626548
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(3aS,6aR)-2-[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681067
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
1-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
CID 81166941

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 137344646) is (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is O=C(CCN1C[C@@H]2COCC[C@]2(C(=O)O)C1)NCc1ccccc1Cl.
What is the InChIKey of (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is NRYFWSZVDPUELV-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c19-15-4-2-1-3-13(15)9-20-16(22)5-7-21-10-14-11-25-8-6-18(14,12-21)17(23)24/h1-4,14H,5-12H2,(H,20,22)(H,23,24)/t14-,18+/m1/s1.
What are the key properties of (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 137344646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).