(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine

C16H24N2O — CID 136585042

IUPAC(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESC1CCc2c(CNC3C[C@@H]4CCCC[C@H]34)noc2C1
InChIInChI=1S/C16H24N2O/c1-2-6-12-11(5-1)9-14(12)17-10-15-13-7-3-4-8-16(13)19-18-15/h11-12,14,17H,1-10H2/t11-,12-,14?/m0/s1
InChIKeyWXWRQHQWYDCMNU-VHBIQUBJSA-N
MW260.38 g/mol
LogP3.22
Rot. Bonds3

About (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine

(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine (PubChem CID 136585042) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine.

Molecular Properties

Compound Name(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
PubChem CID136585042
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine
SMILESC1CCc2c(CNC3C[C@@H]4CCCC[C@H]34)noc2C1
InChIInChI=1S/C16H24N2O/c1-2-6-12-11(5-1)9-14(12)17-10-15-13-7-3-4-8-16(13)19-18-15/h11-12,14,17H,1-10H2/t11-,12-,14?/m0/s1
InChIKeyWXWRQHQWYDCMNU-VHBIQUBJSA-N
XLogP3.22
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The IUPAC name of (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine (CID 136585042) is (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine.
What is the SMILES notation for (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The canonical SMILES for (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine is C1CCc2c(CNC3C[C@@H]4CCCC[C@H]34)noc2C1.
What is the InChIKey of (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
The InChIKey is WXWRQHQWYDCMNU-VHBIQUBJSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-6-12-11(5-1)9-14(12)17-10-15-13-7-3-4-8-16(13)19-18-15/h11-12,14,17H,1-10H2/t11-,12-,14?/m0/s1.
What are the key properties of (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine?
(1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine has a molecular weight of 260.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)bicyclo[4.2.0]octan-7-amine is sourced from PubChem (CID 136585042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).