(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one

C14H17NO2 — CID 71081762

IUPAC(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one
SMILESCC(C)c1ccc2c(c1)N1C(=O)CC[C@H]1CO2
InChIInChI=1S/C14H17NO2/c1-9(2)10-3-5-13-12(7-10)15-11(8-17-13)4-6-14(15)16/h3,5,7,9,11H,4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyIXDAAOYKGJWOHW-NSHDSACASA-N
MW231.30 g/mol
LogP2.70
Rot. Bonds1

About (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one

(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one (PubChem CID 71081762) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one.

Molecular Properties

Compound Name(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one
PubChem CID71081762
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one
SMILESCC(C)c1ccc2c(c1)N1C(=O)CC[C@H]1CO2
InChIInChI=1S/C14H17NO2/c1-9(2)10-3-5-13-12(7-10)15-11(8-17-13)4-6-14(15)16/h3,5,7,9,11H,4,6,8H2,1-2H3/t11-/m0/s1
InChIKeyIXDAAOYKGJWOHW-NSHDSACASA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one?
The IUPAC name of (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one (CID 71081762) is (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one.
What is the SMILES notation for (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one?
The canonical SMILES for (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one is CC(C)c1ccc2c(c1)N1C(=O)CC[C@H]1CO2.
What is the InChIKey of (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one?
The InChIKey is IXDAAOYKGJWOHW-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO2/c1-9(2)10-3-5-13-12(7-10)15-11(8-17-13)4-6-14(15)16/h3,5,7,9,11H,4,6,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one?
(3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-8-propan-2-yl-2,3,3a,4-tetrahydropyrrolo[2,1-c][1,4]benzoxazin-1-one is sourced from PubChem (CID 71081762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).