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

C9H15NO2 — CID 134987653

IUPAC(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCC[C@H]1CO[C@@H]2CCC(=O)N12
InChIInChI=1S/C9H15NO2/c1-2-3-7-6-12-9-5-4-8(11)10(7)9/h7,9H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyRYATYNCQHYIXON-IONNQARKSA-N
MW169.22 g/mol
LogP1.13
Rot. Bonds2

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

(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 134987653) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID134987653
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCC[C@H]1CO[C@@H]2CCC(=O)N12
InChIInChI=1S/C9H15NO2/c1-2-3-7-6-12-9-5-4-8(11)10(7)9/h7,9H,2-6H2,1H3/t7-,9+/m0/s1
InChIKeyRYATYNCQHYIXON-IONNQARKSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

(S)-3,3-Dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 10898929
(3S-cis)-(+)-Tetrahydro-3-isopropyl-7a-methylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 853157
(7aS)-3,3-dimethyl-hexahydropyrrolo(1,2-c)(1,3)oxazol-5-one
CID 13746928
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
(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)-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,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 134987653) is (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CCC[C@H]1CO[C@@H]2CCC(=O)N12.
What is the InChIKey of (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is RYATYNCQHYIXON-IONNQARKSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-7-6-12-9-5-4-8(11)10(7)9/h7,9H,2-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 169.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-propyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 134987653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).