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

C19H26N2O2 — CID 98779847

IUPAC(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C19H26N2O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,20,22)/t16-,17+,18+/m0/s1
InChIKeyACGUUKVEMMOXJK-RCCFBDPRSA-N
MW314.43 g/mol
LogP1.84
Rot. Bonds6

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

(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 98779847) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID98779847
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(NCC1CC1)[C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2
InChIInChI=1S/C19H26N2O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,20,22)/t16-,17+,18+/m0/s1
InChIKeyACGUUKVEMMOXJK-RCCFBDPRSA-N
XLogP1.84
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 131641103
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(pyridin-2-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98779831
[(1S,5S,6R)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octan-6-yl]-pyrrolidin-1-ylmethanone
CID 98779918
(1R,2S,4R)-N-[[(3R)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129434820
(1R,2R,4R)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378537
(1S,5R,6R)-N-benzyl-3-ethyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133140006
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1S,5S,6S)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 134690098
(1S,5R,6R)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141250
(1S,5R,6R)-3-N-(4-chlorophenyl)-6-N-(cyclopropylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 133140838
(1S,5R,6R)-N-benzyl-3-[(1-methylpyrazol-4-yl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133143196

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 98779847) is (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(NCC1CC1)[C@@H]1C[C@H]2CN(CCc3ccccc3)C[C@H]1O2.
What is the InChIKey of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is ACGUUKVEMMOXJK-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H26N2O2/c22-19(20-11-15-6-7-15)17-10-16-12-21(13-18(17)23-16)9-8-14-4-2-1-3-5-14/h1-5,15-18H,6-13H2,(H,20,22)/t16-,17+,18+/m0/s1.
What are the key properties of (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 314.43 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-N-(cyclopropylmethyl)-3-(2-phenylethyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 98779847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).