[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

C19H24ClNO5 — CID 8655306

IUPAC[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H24ClNO5/c1-12-5-2-3-6-15(12)21-17(22)11-26-19(23)13-9-14(20)18-16(10-13)24-7-4-8-25-18/h9-10,12,15H,2-8,11H2,1H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyNFIHGCAXQSAVAR-WFASDCNBSA-N
MW381.86 g/mol
LogP3.35
Rot. Bonds4

About [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (PubChem CID 8655306) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
PubChem CID8655306
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
SMILESC[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C19H24ClNO5/c1-12-5-2-3-6-15(12)21-17(22)11-26-19(23)13-9-14(20)18-16(10-13)24-7-4-8-25-18/h9-10,12,15H,2-8,11H2,1H3,(H,21,22)/t12-,15-/m0/s1
InChIKeyNFIHGCAXQSAVAR-WFASDCNBSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655295
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 55471727
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580084
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067226
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2520243
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2431386
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661079
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-chlorobenzoate
CID 2503845
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565802
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 4280884
[3-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)oxy-2-oxopropyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707236
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589662

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The IUPAC name of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate (CID 8655306) is [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate.
What is the SMILES notation for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The canonical SMILES for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is C[C@H]1CCCC[C@@H]1NC(=O)COC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
The InChIKey is NFIHGCAXQSAVAR-WFASDCNBSA-N. The full InChI is InChI=1S/C19H24ClNO5/c1-12-5-2-3-6-15(12)21-17(22)11-26-19(23)13-9-14(20)18-16(10-13)24-7-4-8-25-18/h9-10,12,15H,2-8,11H2,1H3,(H,21,22)/t12-,15-/m0/s1.
What are the key properties of [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate?
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate has a molecular weight of 381.86 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate is sourced from PubChem (CID 8655306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).