ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate

C19H26N2O6 — CID 54155687

IUPACethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-2-25-18(23)16-15(27-16)17(22)20-11-7-4-8-12-21-19(24)26-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyOKWLCBJKCTYEFY-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.53
Rot. Bonds11

About ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate

ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate (PubChem CID 54155687) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
PubChem CID54155687
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Nameethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-2-25-18(23)16-15(27-16)17(22)20-11-7-4-8-12-21-19(24)26-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,22)(H,21,24)
InChIKeyOKWLCBJKCTYEFY-UHFFFAOYSA-N
XLogP1.53
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 11434312
ethyl (2R,3R)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 101229591
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
CID 21392364
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-(8-oxopentadecyl)carbamate
CID 123440218

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate (CID 54155687) is ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)NCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate?
The InChIKey is OKWLCBJKCTYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-2-25-18(23)16-15(27-16)17(22)20-11-7-4-8-12-21-19(24)26-13-14-9-5-3-6-10-14/h3,5-6,9-10,15-16H,2,4,7-8,11-13H2,1H3,(H,20,22)(H,21,24).
What are the key properties of ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate?
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 1.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 54155687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).