(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C10H17NO2 — CID 100921337

IUPAC(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1CC2OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C10H17NO2/c1-6(2)8-5-13-9-4-7(3)10(12)11(8)9/h6-9H,4-5H2,1-3H3/t7?,8-,9?/m1/s1
InChIKeyFEYHTHDLGWXNEA-QJAFJHJLSA-N
MW183.25 g/mol
LogP1.24
Rot. Bonds1

About (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 100921337) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID100921337
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC1CC2OC[C@H](C(C)C)N2C1=O
InChIInChI=1S/C10H17NO2/c1-6(2)8-5-13-9-4-7(3)10(12)11(8)9/h6-9H,4-5H2,1-3H3/t7?,8-,9?/m1/s1
InChIKeyFEYHTHDLGWXNEA-QJAFJHJLSA-N
XLogP1.24
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S-cis)-(+)-Tetrahydro-3-isopropyl-7a-methylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 853157
3-Isopropyl-7a-methyltetrahydropyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 495124
(3S,7aR)-Tetrahydro-3-(1-methylethyl)pyrrolo(2,1-b)oxazol-5(6H)-one
CID 367099
(3R,7AS)-3-isopropyl-7a-methyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 928831
(r,s)-Tetrahydro-pyrrolo[2,1-b]oxazol-5-one
CID 14765443
(7aR)-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370776
(3S,6S,7aR)-7a-fluoro-3,6,7,7-tetramethyl-3,6-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 59097288
(3R,7aS)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 14309608
(3S,7aR)-3-tert-butyl-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 14309610
(3R,7aS)-3,7a-dimethyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 15722749
(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 134987653
(3S)-7a-methyl-3-(propan-2-yl)-hexahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 13460169

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 100921337) is (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC1CC2OC[C@H](C(C)C)N2C1=O.
What is the InChIKey of (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is FEYHTHDLGWXNEA-QJAFJHJLSA-N. The full InChI is InChI=1S/C10H17NO2/c1-6(2)8-5-13-9-4-7(3)10(12)11(8)9/h6-9H,4-5H2,1-3H3/t7?,8-,9?/m1/s1.
What are the key properties of (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 183.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methyl-3-propan-2-yl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 100921337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).