(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

C20H29N3O3 — CID 97416002

IUPAC(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C20H29N3O3/c1-14(2)11-22-19(24)17-10-16-12-23(13-18(17)26-16)20(25)21-9-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+,18-/m1/s1
InChIKeyYSXWWCZQDPHOFW-FGTMMUONSA-N
MW359.47 g/mol
LogP1.80
Rot. Bonds6

About (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide

(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 97416002) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID97416002
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C20H29N3O3/c1-14(2)11-22-19(24)17-10-16-12-23(13-18(17)26-16)20(25)21-9-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+,18-/m1/s1
InChIKeyYSXWWCZQDPHOFW-FGTMMUONSA-N
XLogP1.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 97416002) is (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CC(C)CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2.
What is the InChIKey of (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is YSXWWCZQDPHOFW-FGTMMUONSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14(2)11-22-19(24)17-10-16-12-23(13-18(17)26-16)20(25)21-9-8-15-6-4-3-5-7-15/h3-7,14,16-18H,8-13H2,1-2H3,(H,21,25)(H,22,24)/t16-,17+,18-/m1/s1.
What are the key properties of (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 359.47 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-6-N-(2-methylpropyl)-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 97416002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).