cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate

C16H18NO5- — CID 6926407

IUPACcis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)/p-1/t11-,12+/m0/s1
InChIKeyLWYYYWNLCLHWQV-NWDGAFQWSA-M
MW304.32 g/mol
LogP0.95
Rot. Bonds3

About cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate

cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate (PubChem CID 6926407) has the molecular formula C16H18NO5- and a molecular weight of 304.32 g/mol. Its IUPAC name is cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
PubChem CID6926407
Molecular FormulaC16H18NO5-
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Namecis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCC[C@H]1C(=O)[O-]
InChIInChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)/p-1/t11-,12+/m0/s1
InChIKeyLWYYYWNLCLHWQV-NWDGAFQWSA-M
XLogP0.95
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
trans-(1S,2S)-2-[(3-fluorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 6592948
trans-(1S,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropane-1-carboxamide
CID 30795803
trans-(1R,2R)-2-(naphthalen-2-ylcarbamoyl)cyclohexane-1-carboxylate
CID 6991180
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)oxolane-2-carboxamide
CID 757856
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiane-2-carboxamide
CID 110863351
trans-(1S,2S)-1-N,2-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 11881118
trans-(1R,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 7312282
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide;hydrochloride
CID 119669203
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(3,5-dimethylphenyl)cyclopropane-1,2-dicarboxamide
CID 109141800
2-[(3-chlorophenyl)carbamoyl]cyclohexane-1-carboxylate
CID 4744720

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate (CID 6926407) is cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate is O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCC[C@H]1C(=O)[O-].
What is the InChIKey of cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate?
The InChIKey is LWYYYWNLCLHWQV-NWDGAFQWSA-M. The full InChI is InChI=1S/C16H19NO5/c18-15(11-3-1-2-4-12(11)16(19)20)17-10-5-6-13-14(9-10)22-8-7-21-13/h5-6,9,11-12H,1-4,7-8H2,(H,17,18)(H,19,20)/p-1/t11-,12+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate?
cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate has a molecular weight of 304.32 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 6926407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).