(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

C19H26N2O5 — CID 154811809

IUPAC(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CCNC(=O)CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5/c1-25-16-4-2-14(3-5-16)6-8-20-17(22)11-21-10-15-7-9-26-13-19(15,12-21)18(23)24/h2-5,15H,6-13H2,1H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
InChIKeyPCOUXFRXOXZFAA-HNAYVOBHSA-N
MW362.43 g/mol
LogP0.78
Rot. Bonds7

About (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid

(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154811809) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154811809
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(CCNC(=O)CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc1
InChIInChI=1S/C19H26N2O5/c1-25-16-4-2-14(3-5-16)6-8-20-17(22)11-21-10-15-7-9-26-13-19(15,12-21)18(23)24/h2-5,15H,6-13H2,1H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
InChIKeyPCOUXFRXOXZFAA-HNAYVOBHSA-N
XLogP0.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,7aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811679
(3aR,6aR)-5-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138808830
2-[(3aR,7aR)-7a-(hydroxymethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 137343109
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
N-[2-(4-methoxyphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95313734
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503369
(3aR,7aR)-2-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812274
(3aR,6aR)-2-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxamide
CID 136586026
N-[2-(4-methoxyphenyl)ethyl]-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 42541171
(3aR,7aR)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811694
(3aR,7aR)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154807431
N-[2-(4-methoxyphenyl)ethyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167780706

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid (CID 154811809) is (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is COc1ccc(CCNC(=O)CN2C[C@@H]3CCOC[C@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PCOUXFRXOXZFAA-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-25-16-4-2-14(3-5-16)6-8-20-17(22)11-21-10-15-7-9-26-13-19(15,12-21)18(23)24/h2-5,15H,6-13H2,1H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1.
What are the key properties of (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154811809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).