(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

C15H19ClN2O2 — CID 95718054

IUPAC(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O2/c16-13-3-2-12(10-17-13)11-18-8-7-15(5-1-9-20-15)6-4-14(18)19/h2-3,10H,1,4-9,11H2/t15-/m0/s1
InChIKeyVQLHHZZPBUTFLZ-HNNXBMFYSA-N
MW294.78 g/mol
LogP2.80
Rot. Bonds2

About (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one

(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (PubChem CID 95718054) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.

Molecular Properties

Compound Name(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
PubChem CID95718054
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
SMILESO=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C15H19ClN2O2/c16-13-3-2-12(10-17-13)11-18-8-7-15(5-1-9-20-15)6-4-14(18)19/h2-3,10H,1,4-9,11H2/t15-/m0/s1
InChIKeyVQLHHZZPBUTFLZ-HNNXBMFYSA-N
XLogP2.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2R,3R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 135012503
2-(4-Chlorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202841
2-(2-Chlorophenyl)-1-[3-(methoxymethyl)-4-(pyridin-4-YL)pyrrolidin-1-YL]ethan-1-one
CID 110202888
8-{[6-(Trifluoromethyl)-3-pyridinyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56894185
(5S)-9-(pyridin-4-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95525050
(5S)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95557656
(5R)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95718183
(5S)-9-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one
CID 95718184
ethyl 2-[(2S,3S,5R)-1-acetyl-3-(6-chloro-3-pyridinyl)-5-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 102318808
8-(4-Pyridinylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
CID 56866346
Ethyl 5-(6-chloro-3-pyridinyl)pentanoate
CID 15661147
1-[(6-Chloropyridin-3-yl)methyl]-4-propylpyrrolidin-2-one
CID 15979680

Frequently Asked Questions

What is the IUPAC name of (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The IUPAC name of (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one (CID 95718054) is (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one.
What is the SMILES notation for (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The canonical SMILES for (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is O=C1CC[C@@]2(CCCO2)CCN1Cc1ccc(Cl)nc1.
What is the InChIKey of (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
The InChIKey is VQLHHZZPBUTFLZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-13-3-2-12(10-17-13)11-18-8-7-15(5-1-9-20-15)6-4-14(18)19/h2-3,10H,1,4-9,11H2/t15-/m0/s1.
What are the key properties of (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one?
(5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one has a molecular weight of 294.78 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[(6-chloro-3-pyridinyl)methyl]-1-oxa-9-azaspiro[4.6]undecan-8-one is sourced from PubChem (CID 95718054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).