(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide

C19H28N2O2 — CID 166278183

IUPAC(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide
SMILESCC(C)c1ccc(C(C)NC(=O)[C@]23CCN[C@H]2CCOC3)cc1
InChIInChI=1S/C19H28N2O2/c1-13(2)15-4-6-16(7-5-15)14(3)21-18(22)19-9-10-20-17(19)8-11-23-12-19/h4-7,13-14,17,20H,8-12H2,1-3H3,(H,21,22)/t14?,17-,19-/m0/s1
InChIKeyYABLDWPJYOFXJM-WGAGKFISSA-N
MW316.44 g/mol
LogP2.76
Rot. Bonds4

About (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide

(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide (PubChem CID 166278183) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide
PubChem CID166278183
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide
SMILESCC(C)c1ccc(C(C)NC(=O)[C@]23CCN[C@H]2CCOC3)cc1
InChIInChI=1S/C19H28N2O2/c1-13(2)15-4-6-16(7-5-15)14(3)21-18(22)19-9-10-20-17(19)8-11-23-12-19/h4-7,13-14,17,20H,8-12H2,1-3H3,(H,21,22)/t14?,17-,19-/m0/s1
InChIKeyYABLDWPJYOFXJM-WGAGKFISSA-N
XLogP2.76
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide with MolForge

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Related Compounds

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CID 115295213
2-piperidin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
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CID 120918965
4-(aminomethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115439757
2-piperidin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide;hydrochloride
CID 119686100
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CID 128676663
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CID 119686110
3-amino-N-[1-(3,4-difluorophenyl)ethyl]oxolane-3-carboxamide
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CID 163364958
1-[1-(4-chlorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095918

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide (CID 166278183) is (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide is CC(C)c1ccc(C(C)NC(=O)[C@]23CCN[C@H]2CCOC3)cc1.
What is the InChIKey of (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide?
The InChIKey is YABLDWPJYOFXJM-WGAGKFISSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13(2)15-4-6-16(7-5-15)14(3)21-18(22)19-9-10-20-17(19)8-11-23-12-19/h4-7,13-14,17,20H,8-12H2,1-3H3,(H,21,22)/t14?,17-,19-/m0/s1.
What are the key properties of (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide?
(3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide has a molecular weight of 316.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N-[1-(4-propan-2-ylphenyl)ethyl]-2,3,4,6,7,7a-hexahydro-1H-pyrano[4,3-b]pyrrole-3a-carboxamide is sourced from PubChem (CID 166278183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).