(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

C20H28N2O3 — CID 97364952

IUPAC(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1
InChIInChI=1S/C20H28N2O3/c23-20(21-16-6-7-16)19-9-8-17-18(25-19)10-11-22(17)12-13-24-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyBUEFQGYOBUTNHB-GUDVDZBRSA-N
MW344.45 g/mol
LogP2.10
Rot. Bonds7

About (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide

(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97364952) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97364952
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1
InChIInChI=1S/C20H28N2O3/c23-20(21-16-6-7-16)19-9-8-17-18(25-19)10-11-22(17)12-13-24-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H,21,23)/t17-,18-,19-/m1/s1
InChIKeyBUEFQGYOBUTNHB-GUDVDZBRSA-N
XLogP2.10
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97364952) is (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NC1CC1)[C@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1.
What is the InChIKey of (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is BUEFQGYOBUTNHB-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H28N2O3/c23-20(21-16-6-7-16)19-9-8-17-18(25-19)10-11-22(17)12-13-24-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2,(H,21,23)/t17-,18-,19-/m1/s1.
What are the key properties of (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 344.45 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-N-cyclopropyl-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97364952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).