(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C16H23N3O3 — CID 95716743

IUPAC(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O
InChIInChI=1S/C16H23N3O3/c1-15(2,3)19-7-5-12(9-19)13(20)18-8-6-16(11-18)10-17(4)14(21)22-16/h5,7,9H,6,8,10-11H2,1-4H3/t16-/m1/s1
InChIKeyOTJSKAPXCVBXCN-MRXNPFEDSA-N
MW305.38 g/mol
LogP1.91
Rot. Bonds1

About (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95716743) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95716743
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O
InChIInChI=1S/C16H23N3O3/c1-15(2,3)19-7-5-12(9-19)13(20)18-8-6-16(11-18)10-17(4)14(21)22-16/h5,7,9H,6,8,10-11H2,1-4H3/t16-/m1/s1
InChIKeyOTJSKAPXCVBXCN-MRXNPFEDSA-N
XLogP1.91
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carbonyl)phenyl]imidazolidine-2,4-dione
CID 56895730
tert-butyl 3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxylate
CID 176720221
(5S)-3-methyl-7-[4-(6-methylpyridazin-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 126442350
(5R)-3-methyl-9-(4-pyrrolidin-1-ylbenzoyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99976442
(5S)-3-methyl-7-(2-pyridin-3-ylpyrimidine-5-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95719362
3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56911386
7-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56892927
3-methyl-7-(5-phenoxyfuran-2-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56893691
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
1-(1-tert-butylpyrrole-3-carbonyl)-9-methyl-1,9-diazaspiro[4.5]decan-10-one
CID 163309328
3-methyl-7-(2-phenoxybenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886874
3-methyl-7-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56899532

Frequently Asked Questions

What is the IUPAC name of (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95716743) is (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1C[C@@]2(CCN(C(=O)c3ccn(C(C)(C)C)c3)C2)OC1=O.
What is the InChIKey of (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is OTJSKAPXCVBXCN-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-15(2,3)19-7-5-12(9-19)13(20)18-8-6-16(11-18)10-17(4)14(21)22-16/h5,7,9H,6,8,10-11H2,1-4H3/t16-/m1/s1.
What are the key properties of (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 305.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95716743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).