(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one

C9H14N2O2 — CID 101014374

IUPAC(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
SMILESCCN[C@H]1CCCc2o[nH]c(=O)c21
InChIInChI=1S/C9H14N2O2/c1-2-10-6-4-3-5-7-8(6)9(12)11-13-7/h6,10H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyPLFMRANKCCGTGI-LURJTMIESA-N
MW182.22 g/mol
LogP0.95
Rot. Bonds2

About (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one

(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one (PubChem CID 101014374) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
PubChem CID101014374
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one
SMILESCCN[C@H]1CCCc2o[nH]c(=O)c21
InChIInChI=1S/C9H14N2O2/c1-2-10-6-4-3-5-7-8(6)9(12)11-13-7/h6,10H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyPLFMRANKCCGTGI-LURJTMIESA-N
XLogP0.95
TPSA58.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one?
The IUPAC name of (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one (CID 101014374) is (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one.
What is the SMILES notation for (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one?
The canonical SMILES for (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one is CCN[C@H]1CCCc2o[nH]c(=O)c21.
What is the InChIKey of (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one?
The InChIKey is PLFMRANKCCGTGI-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-10-6-4-3-5-7-8(6)9(12)11-13-7/h6,10H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one?
(4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(ethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-one is sourced from PubChem (CID 101014374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).