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

C19H27N3O3 — CID 155560815

IUPAC(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H27N3O3/c1-13(2)21-18(23)16-10-15-11-22(12-17(16)25-15)19(24)20-9-8-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeySUALPCSQWYLBJK-ULQDDVLXSA-N
MW345.44 g/mol
LogP1.55
Rot. Bonds5

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

(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155560815) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155560815
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2
InChIInChI=1S/C19H27N3O3/c1-13(2)21-18(23)16-10-15-11-22(12-17(16)25-15)19(24)20-9-8-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m0/s1
InChIKeySUALPCSQWYLBJK-ULQDDVLXSA-N
XLogP1.55
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155560815) is (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CC(C)NC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is SUALPCSQWYLBJK-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)21-18(23)16-10-15-11-22(12-17(16)25-15)19(24)20-9-8-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,24)(H,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 345.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-3-N-(2-phenylethyl)-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).