N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide

C19H23N3O2 — CID 97461343

IUPACN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
SMILESN#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H23N3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23)/t16-,17+,18+/m0/s1
InChIKeyKURDWBXVFOPKAG-RCCFBDPRSA-N
MW325.41 g/mol
LogP1.82
Rot. Bonds4

About N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide

N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide (PubChem CID 97461343) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
PubChem CID97461343
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide
SMILESN#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1
InChIInChI=1S/C19H23N3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23)/t16-,17+,18+/m0/s1
InChIKeyKURDWBXVFOPKAG-RCCFBDPRSA-N
XLogP1.82
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide (CID 97461343) is N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide is N#Cc1cccc(CN2C[C@H](NC(=O)C3CC3)[C@H]3OCCC[C@H]32)c1.
What is the InChIKey of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
The InChIKey is KURDWBXVFOPKAG-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H23N3O2/c20-10-13-3-1-4-14(9-13)11-22-12-16(21-19(23)15-6-7-15)18-17(22)5-2-8-24-18/h1,3-4,9,15-18H,2,5-8,11-12H2,(H,21,23)/t16-,17+,18+/m0/s1.
What are the key properties of N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide?
N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide has a molecular weight of 325.41 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,7aR)-1-[(3-cyanophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 97461343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).