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

C17H24N4O2 — CID 155561605

IUPAC(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)nc1
InChIInChI=1S/C17H24N4O2/c1-2-11-7-18-17(19-8-11)21-9-13-6-14(15(10-21)23-13)16(22)20-12-4-3-5-12/h7-8,12-15H,2-6,9-10H2,1H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyLDHKAWFXQBPWTF-KKUMJFAQSA-N
MW316.40 g/mol
LogP1.30
Rot. Bonds4

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

(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155561605) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155561605
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCCc1cnc(N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)nc1
InChIInChI=1S/C17H24N4O2/c1-2-11-7-18-17(19-8-11)21-9-13-6-14(15(10-21)23-13)16(22)20-12-4-3-5-12/h7-8,12-15H,2-6,9-10H2,1H3,(H,20,22)/t13-,14-,15-/m0/s1
InChIKeyLDHKAWFXQBPWTF-KKUMJFAQSA-N
XLogP1.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155561605) is (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is CCc1cnc(N2C[C@@H]3C[C@H](C(=O)NC4CCC4)[C@H](C2)O3)nc1.
What is the InChIKey of (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is LDHKAWFXQBPWTF-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-11-7-18-17(19-8-11)21-9-13-6-14(15(10-21)23-13)16(22)20-12-4-3-5-12/h7-8,12-15H,2-6,9-10H2,1H3,(H,20,22)/t13-,14-,15-/m0/s1.
What are the key properties of (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
(1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 316.40 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-N-cyclobutyl-3-(5-ethylpyrimidin-2-yl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155561605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).