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

C18H25N3O3 — CID 155551736

IUPAC(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H25N3O3/c1-12(2)20-18(23)21-10-14-8-15(16(11-21)24-14)17(22)19-9-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-,16-/m0/s1
InChIKeyWTNHHGAZCMXPGG-JYJNAYRXSA-N
MW331.42 g/mol
LogP1.51
Rot. Bonds4

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

(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (PubChem CID 155551736) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
PubChem CID155551736
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
SMILESCC(C)NC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2
InChIInChI=1S/C18H25N3O3/c1-12(2)20-18(23)21-10-14-8-15(16(11-21)24-14)17(22)19-9-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-,16-/m0/s1
InChIKeyWTNHHGAZCMXPGG-JYJNAYRXSA-N
XLogP1.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The IUPAC name of (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide (CID 155551736) is (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide.
What is the SMILES notation for (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The canonical SMILES for (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is CC(C)NC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3ccccc3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
The InChIKey is WTNHHGAZCMXPGG-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)20-18(23)21-10-14-8-15(16(11-21)24-14)17(22)19-9-13-6-4-3-5-7-13/h3-7,12,14-16H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15-,16-/m0/s1.
What are the key properties of (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide?
(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide is sourced from PubChem (CID 155551736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).