(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

C19H25N3O3 — CID 155542677

IUPAC(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C19H25N3O3/c23-18(21-8-4-5-9-21)16-10-15-12-22(13-17(16)25-15)19(24)20-11-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyWPVYCXVELXCRPH-ULQDDVLXSA-N
MW343.43 g/mol
LogP1.61
Rot. Bonds3

About (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 155542677) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID155542677
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESO=C(NCc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2
InChIInChI=1S/C19H25N3O3/c23-18(21-8-4-5-9-21)16-10-15-12-22(13-17(16)25-15)19(24)20-11-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,20,24)/t15-,16-,17-/m0/s1
InChIKeyWPVYCXVELXCRPH-ULQDDVLXSA-N
XLogP1.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5aR,9aS)-4-acetyl-N-benzyl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide
CID 97511612
(1S,5R,6S)-3-N-benzyl-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155540278
(1S,5R,6S)-N-(4-ethylphenyl)-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155540642
(1S,5R,6S)-N-methyl-3-[(4-methylphenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155546389
(1S,5R,6S)-6-N-benzyl-3-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155551736
(1S,5R,6S)-3-N-benzyl-6-N-propan-2-yl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155552817
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1S,5R,6S)-N,N-dimethyl-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553743
(1S,5R,6S)-6-N-methyl-3-N-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155554689
(1S,5R,6S)-N-[(2-methylphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155555770
(1S,5R,6S)-N-phenyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 155557201
(1S,5R,6S)-3-N-benzyl-6-N-[2-(dimethylamino)ethyl]-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155558632

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 155542677) is (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is O=C(NCc1ccccc1)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2.
What is the InChIKey of (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is WPVYCXVELXCRPH-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18(21-8-4-5-9-21)16-10-15-12-22(13-17(16)25-15)19(24)20-11-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13H2,(H,20,24)/t15-,16-,17-/m0/s1.
What are the key properties of (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
(1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-benzyl-6-(pyrrolidine-1-carbonyl)-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 155542677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).