[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C18H21NO4 — CID 94870958

IUPAC[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESC[C@H]1CC=CC[C@@H]1COC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H21NO4/c1-13-6-2-3-7-14(13)12-22-17(20)10-11-19-15-8-4-5-9-16(15)23-18(19)21/h2-5,8-9,13-14H,6-7,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyBRAWSDVIAHMFOE-UONOGXRCSA-N
MW315.37 g/mol
LogP3.13
Rot. Bonds5

About [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 94870958) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID94870958
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESC[C@H]1CC=CC[C@@H]1COC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C18H21NO4/c1-13-6-2-3-7-14(13)12-22-17(20)10-11-19-15-8-4-5-9-16(15)23-18(19)21/h2-5,8-9,13-14H,6-7,10-12H2,1H3/t13-,14+/m0/s1
InChIKeyBRAWSDVIAHMFOE-UONOGXRCSA-N
XLogP3.13
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725827
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728306
[(E)-3-phenylprop-2-enyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727983
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
[2-[furan-2-ylmethyl(methyl)amino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819613
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725724
(2-amino-2-oxo-1-phenylethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 42932220
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726638
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726558
2-(2-oxo-1,3-benzoxazol-3-yl)ethyl acetate
CID 142790595
N-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7023942

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 94870958) is [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is C[C@H]1CC=CC[C@@H]1COC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is BRAWSDVIAHMFOE-UONOGXRCSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-6-2-3-7-14(13)12-22-17(20)10-11-19-15-8-4-5-9-16(15)23-18(19)21/h2-5,8-9,13-14H,6-7,10-12H2,1H3/t13-,14+/m0/s1.
What are the key properties of [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 315.37 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-methylcyclohex-3-en-1-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 94870958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).