(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C13H16ClN3O4 — CID 95724274

IUPAC(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O
InChIInChI=1S/C13H16ClN3O4/c1-16-7-13(20-12(16)19)4-5-17(8-13)11(18)3-2-9-6-10(14)15-21-9/h6H,2-5,7-8H2,1H3/t13-/m1/s1
InChIKeyWZQOPMQOHWMFOS-CYBMUJFWSA-N
MW313.74 g/mol
LogP1.31
Rot. Bonds3

About (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95724274) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95724274
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O
InChIInChI=1S/C13H16ClN3O4/c1-16-7-13(20-12(16)19)4-5-17(8-13)11(18)3-2-9-6-10(14)15-21-9/h6H,2-5,7-8H2,1H3/t13-/m1/s1
InChIKeyWZQOPMQOHWMFOS-CYBMUJFWSA-N
XLogP1.31
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-11-ethyl-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155502362
3-(3-chloro-1,2-oxazol-5-yl)-1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]propan-1-one
CID 164698982
(5R)-3-methyl-7-(3-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95722803
(2S)-4-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,2-dimethylmorpholine-2-carboxamide
CID 125001654
(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95723250
7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56908682
(9aS)-2-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 95144493
3-methyl-9-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 131905488
(5R)-7-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95726109
7-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56911026
(5S)-3-methyl-7-(5-propyl-1,2-oxazole-4-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95713149
(4aS,8aR)-6-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56894990

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95724274) is (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1C[C@@]2(CCN(C(=O)CCc3cc(Cl)no3)C2)OC1=O.
What is the InChIKey of (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is WZQOPMQOHWMFOS-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-16-7-13(20-12(16)19)4-5-17(8-13)11(18)3-2-9-6-10(14)15-21-9/h6H,2-5,7-8H2,1H3/t13-/m1/s1.
What are the key properties of (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 313.74 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95724274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).