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

C21H30N2O3 — CID 97387707

IUPAC(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1
InChIInChI=1S/C21H30N2O3/c24-21(22-14-16-6-7-16)20-9-8-18-19(26-20)10-11-23(18)12-13-25-15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2,(H,22,24)/t18-,19-,20+/m1/s1
InChIKeyXLWOLDUQSUUODM-AQNXPRMDSA-N
MW358.48 g/mol
LogP2.35
Rot. Bonds8

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

(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (PubChem CID 97387707) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
PubChem CID97387707
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1
InChIInChI=1S/C21H30N2O3/c24-21(22-14-16-6-7-16)20-9-8-18-19(26-20)10-11-23(18)12-13-25-15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2,(H,22,24)/t18-,19-,20+/m1/s1
InChIKeyXLWOLDUQSUUODM-AQNXPRMDSA-N
XLogP2.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide (CID 97387707) is (3aR,5S,7aR)-N-(cyclopropylmethyl)-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,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is O=C(NCC1CC1)[C@@H]1CC[C@@H]2[C@@H](CCN2CCOCc2ccccc2)O1.
What is the InChIKey of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
The InChIKey is XLWOLDUQSUUODM-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-21(22-14-16-6-7-16)20-9-8-18-19(26-20)10-11-23(18)12-13-25-15-17-4-2-1-3-5-17/h1-5,16,18-20H,6-15H2,(H,22,24)/t18-,19-,20+/m1/s1.
What are the key properties of (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide?
(3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-N-(cyclopropylmethyl)-1-(2-phenylmethoxyethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 97387707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).