(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one

C12H23NO2 — CID 171587855

IUPAC(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one
SMILESCC(C)N1CCC(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)13-7-6-11(14)15-8-10(13)12(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyHZTZWUUPOADCGW-SNVBAGLBSA-N
MW213.32 g/mol
LogP2.06
Rot. Bonds1

About (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one

(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one (PubChem CID 171587855) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one.

Molecular Properties

Compound Name(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one
PubChem CID171587855
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one
SMILESCC(C)N1CCC(=O)OC[C@@H]1C(C)(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)13-7-6-11(14)15-8-10(13)12(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1
InChIKeyHZTZWUUPOADCGW-SNVBAGLBSA-N
XLogP2.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-tert-butyl-1-propan-2-ylpiperidine
CID 171587843
(4S)-3-amino-4-tert-butyl-1,3-oxazolidin-2-one
CID 132500259
(4S)-4-tert-butyl-3-[(E)-4-methylpent-2-enoyl]-1,3-oxazolidin-2-one
CID 11310985
1,2-di(propan-2-yl)piperidin-4-one
CID 83636375
4-tert-butyl-3-propan-2-yl-1,3-thiazolidine 1,1-dioxide
CID 118445885
2-tert-butyl-5-fluoro-5-methyl-1-propan-2-ylazepane
CID 175612284
(7R)-7-tert-butyl-N,1-di(propan-2-yl)azepan-4-amine
CID 153291257
(4S)-4-tert-butyl-3-[(3S)-3-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 102237784
2-tert-butyl-4-ethyl-1-propan-2-ylpyrrolidine
CID 89132122
2-[(4S)-4-tert-butyl-2-oxo-1,3-oxazolidin-3-yl]acetic acid
CID 10584218
(3S)-3-tert-butyl-1-cyclopropyl-4-propan-2-ylpiperazin-2-one
CID 171587719
(2R)-4-benzhydryl-2-tert-butyl-1-propan-2-ylpiperazine
CID 176877463

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one?
The IUPAC name of (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one (CID 171587855) is (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one.
What is the SMILES notation for (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one?
The canonical SMILES for (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one is CC(C)N1CCC(=O)OC[C@@H]1C(C)(C)C.
What is the InChIKey of (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one?
The InChIKey is HZTZWUUPOADCGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)13-7-6-11(14)15-8-10(13)12(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m1/s1.
What are the key properties of (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one?
(3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one has a molecular weight of 213.32 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butyl-4-propan-2-yl-1,4-oxazepan-7-one is sourced from PubChem (CID 171587855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).