ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate

C18H24N2O5 — CID 30806096

IUPACethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C18H24N2O5/c1-2-23-18(22)20-8-3-5-13(12-20)17(21)19-14-6-7-15-16(11-14)25-10-4-9-24-15/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyMGHKUGOLLONIRY-CYBMUJFWSA-N
MW348.40 g/mol
LogP2.65
Rot. Bonds3

About ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate

ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate (PubChem CID 30806096) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
PubChem CID30806096
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nameethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C18H24N2O5/c1-2-23-18(22)20-8-3-5-13(12-20)17(21)19-14-6-7-15-16(11-14)25-10-4-9-24-15/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyMGHKUGOLLONIRY-CYBMUJFWSA-N
XLogP2.65
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 46449131
methyl (3S)-3-[[4-(ethoxycarbonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 95593872
ethyl 3-[[3-(diethylsulfamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 42948173
1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-N,N-diethylpiperidine-3-carboxamide
CID 3785277
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(piperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146056
4-(azepane-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclohexane-1-carboxamide
CID 109150262
ethyl 4-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502025
(3R)-N-(1,3-benzodioxol-5-yl)-1-ethylsulfonylpiperidine-3-carboxamide
CID 41447151
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine-1-carboxamide
CID 115578699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
2-(cyclopropylmethylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 60841575
ethyl 1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-3-carboxylate
CID 25163445

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate (CID 30806096) is ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate is CCOC(=O)N1CCC[C@@H](C(=O)Nc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate?
The InChIKey is MGHKUGOLLONIRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-2-23-18(22)20-8-3-5-13(12-20)17(21)19-14-6-7-15-16(11-14)25-10-4-9-24-15/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate?
ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 30806096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).