ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate

C19H26N2O4 — CID 97276064

IUPACethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C19H26N2O4/c1-2-24-19(23)21-10-7-16(8-11-21)20-18(22)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyGRHNHCFFWWOELG-OAHLLOKOSA-N
MW346.43 g/mol
LogP2.36
Rot. Bonds3

About ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 97276064) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
PubChem CID97276064
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nameethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)[C@@H]2CCOc3ccccc3C2)CC1
InChIInChI=1S/C19H26N2O4/c1-2-24-19(23)21-10-7-16(8-11-21)20-18(22)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)/t15-/m1/s1
InChIKeyGRHNHCFFWWOELG-OAHLLOKOSA-N
XLogP2.36
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,4-dihydro-2H-chromene-4-carbonylamino)piperidine-1-carboxylate
CID 110648883
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329700
ethyl 4-(2,3-dihydro-1-benzothiophene-2-carbonylamino)piperidine-1-carboxylate
CID 51314246
ethyl 4-[[N'-(2,3-dihydro-1-benzofuran-3-yl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110050388
ethyl 4-[[(1R)-2,3-dihydro-1H-indene-1-carbonyl]amino]piperidine-1-carboxylate
CID 99939190
ethyl 4-[[3-(2,3-dihydro-1-benzofuran-2-carbonylamino)benzoyl]amino]piperidine-1-carboxylate
CID 55821307
ethyl 4-[[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111078737
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
tert-butyl 4-[[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
CID 94812936
ethyl 4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 23794461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate (CID 97276064) is ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)[C@@H]2CCOc3ccccc3C2)CC1.
What is the InChIKey of ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is GRHNHCFFWWOELG-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-2-24-19(23)21-10-7-16(8-11-21)20-18(22)15-9-12-25-17-6-4-3-5-14(17)13-15/h3-6,15-16H,2,7-13H2,1H3,(H,20,22)/t15-/m1/s1.
What are the key properties of ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97276064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).