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

C10H17NO2 — CID 10866985

IUPAC(3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]2CCCN21
InChIInChI=1S/C10H17NO2/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyFUMQATWTNPOQKF-APPZFPTMSA-N
MW183.25 g/mol
LogP1.38
Rot. Bonds

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

(3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one (PubChem CID 10866985) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one.

Molecular Properties

Compound Name(3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
PubChem CID10866985
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@H]2CCCN21
InChIInChI=1S/C10H17NO2/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3/t7-,9+/m1/s1
InChIKeyFUMQATWTNPOQKF-APPZFPTMSA-N
XLogP1.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The IUPAC name of (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one (CID 10866985) is (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one.
What is the SMILES notation for (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The canonical SMILES for (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one is CC(C)(C)[C@@H]1OC(=O)[C@H]2CCCN21.
What is the InChIKey of (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
The InChIKey is FUMQATWTNPOQKF-APPZFPTMSA-N. The full InChI is InChI=1S/C10H17NO2/c1-10(2,3)9-11-6-4-5-7(11)8(12)13-9/h7,9H,4-6H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one?
(3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one has a molecular weight of 183.25 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-3-tert-butyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one is sourced from PubChem (CID 10866985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).