(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

C10H17NO2 — CID 176752736

IUPAC(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCC(C)CN1C(=O)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H17NO2/c1-7(2)6-11-8-4-3-5-9(8)13-10(11)12/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyTUBDQOUBGZNYIE-DTWKUNHWSA-N
MW183.25 g/mol
LogP2.02
Rot. Bonds2

About (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one

(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (PubChem CID 176752736) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
PubChem CID176752736
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
SMILESCC(C)CN1C(=O)O[C@@H]2CCC[C@@H]21
InChIInChI=1S/C10H17NO2/c1-7(2)6-11-8-4-3-5-9(8)13-10(11)12/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1
InChIKeyTUBDQOUBGZNYIE-DTWKUNHWSA-N
XLogP2.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one with MolForge

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Related Compounds

3-(hydroxymethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 89315721
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 154059476
3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
CID 105451971
3-(piperidin-2-ylmethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one
CID 105482162
(3aS,7aS)-3-[(3S)-3-methylpentanoyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101376014
(3aR,6aS)-3-[2-(4-fluorophenyl)ethyl]-5-(2-methylpropyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133134023
9-(2-methylpropyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 62713752
N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide
CID 140689790
3-benzyl-4-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 101352967
1,5-bis(2-methylpropyl)pyrrolidin-2-one
CID 139951379
5-ethyl-1-(2-methylpropyl)pyrrolidin-2-one
CID 58733449
(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179986

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one (CID 176752736) is (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is CC(C)CN1C(=O)O[C@@H]2CCC[C@@H]21.
What is the InChIKey of (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
The InChIKey is TUBDQOUBGZNYIE-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO2/c1-7(2)6-11-8-4-3-5-9(8)13-10(11)12/h7-9H,3-6H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one?
(3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one has a molecular weight of 183.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-(2-methylpropyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-2-one is sourced from PubChem (CID 176752736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).