N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine

C15H18N2O4 — CID 97338006

IUPACN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NC[C@H]3COC4(CCOCC4)O3)nc2c1
InChIInChI=1S/C15H18N2O4/c1-2-4-13-12(3-1)17-14(20-13)16-9-11-10-19-15(21-11)5-7-18-8-6-15/h1-4,11H,5-10H2,(H,16,17)/t11-/m0/s1
InChIKeyVACUDTIXQHECKT-NSHDSACASA-N
MW290.32 g/mol
LogP2.16
Rot. Bonds3

About N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine

N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine (PubChem CID 97338006) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
PubChem CID97338006
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC NameN-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine
SMILESc1ccc2oc(NC[C@H]3COC4(CCOCC4)O3)nc2c1
InChIInChI=1S/C15H18N2O4/c1-2-4-13-12(3-1)17-14(20-13)16-9-11-10-19-15(21-11)5-7-18-8-6-15/h1-4,11H,5-10H2,(H,16,17)/t11-/m0/s1
InChIKeyVACUDTIXQHECKT-NSHDSACASA-N
XLogP2.16
TPSA65.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine?
The IUPAC name of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine (CID 97338006) is N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine is c1ccc2oc(NC[C@H]3COC4(CCOCC4)O3)nc2c1.
What is the InChIKey of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine?
The InChIKey is VACUDTIXQHECKT-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-4-13-12(3-1)17-14(20-13)16-9-11-10-19-15(21-11)5-7-18-8-6-15/h1-4,11H,5-10H2,(H,16,17)/t11-/m0/s1.
What are the key properties of N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine?
N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine has a molecular weight of 290.32 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 97338006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).