(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

C16H21ClN2O4 — CID 135119872

IUPAC(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3cncc(Cl)c3)CC2)[C@H]1O
InChIInChI=1S/C16H21ClN2O4/c1-15(22)4-7-23-16(14(15)21)2-5-19(6-3-16)13(20)11-8-12(17)10-18-9-11/h8-10,14,21-22H,2-7H2,1H3/t14-,15+/m0/s1
InChIKeyYXLCTPRGGUNRDN-LSDHHAIUSA-N
MW340.81 g/mol
LogP1.24
Rot. Bonds1

About (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone

(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (PubChem CID 135119872) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
PubChem CID135119872
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
SMILESC[C@@]1(O)CCOC2(CCN(C(=O)c3cncc(Cl)c3)CC2)[C@H]1O
InChIInChI=1S/C16H21ClN2O4/c1-15(22)4-7-23-16(14(15)21)2-5-19(6-3-16)13(20)11-8-12(17)10-18-9-11/h8-10,14,21-22H,2-7H2,1H3/t14-,15+/m0/s1
InChIKeyYXLCTPRGGUNRDN-LSDHHAIUSA-N
XLogP1.24
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 166624334
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(1-methylimidazol-4-yl)methanone
CID 135100932
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(2-methylphenyl)phenyl]methanone
CID 164694919
6-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]pyrazine-2-carboxylic acid
CID 137345511
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 163310197
(5-chloro-3-pyridinyl)-spiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-piperidine]-1'-ylmethanone
CID 163310377
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyquinolin-2-yl)methanone
CID 135102707
4-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]-2H-phthalazin-1-one
CID 163318414
1-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-hydroxyphenyl)ethanone
CID 163310573
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(7-fluoro-2-methylquinolin-4-yl)methanone
CID 163305584
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 163310450

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The IUPAC name of (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone (CID 135119872) is (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone.
What is the SMILES notation for (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The canonical SMILES for (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is C[C@@]1(O)CCOC2(CCN(C(=O)c3cncc(Cl)c3)CC2)[C@H]1O.
What is the InChIKey of (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
The InChIKey is YXLCTPRGGUNRDN-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-15(22)4-7-23-16(14(15)21)2-5-19(6-3-16)13(20)11-8-12(17)10-18-9-11/h8-10,14,21-22H,2-7H2,1H3/t14-,15+/m0/s1.
What are the key properties of (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone?
(5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone has a molecular weight of 340.81 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl)-[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone is sourced from PubChem (CID 135119872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).