benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate

C20H28N2O6 — CID 19863727

IUPACbenzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CC(NC(=O)OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C20H28N2O6/c1-13(21-19(25)28-20(2,3)4)16-10-15(11-17(23)27-16)22-18(24)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyNDBWCXKZEHDREU-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.90
Rot. Bonds5

About benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate

benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate (PubChem CID 19863727) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
PubChem CID19863727
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Namebenzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CC(NC(=O)OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C20H28N2O6/c1-13(21-19(25)28-20(2,3)4)16-10-15(11-17(23)27-16)22-18(24)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,21,25)(H,22,24)
InChIKeyNDBWCXKZEHDREU-UHFFFAOYSA-N
XLogP2.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-[(1S)-1-[(2R)-4-methylidene-5-oxooxolan-2-yl]ethyl]carbamate
CID 10683778
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]cyclobutyl]carbamate
CID 107241414
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclobutyl]carbamate
CID 176911085
benzyl N-[(2R)-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]but-3-en-2-yl]carbamate
CID 167414443
benzyl N-[(2R,3S)-2-(3,3-dimethyl-2-oxobutyl)-5-oxooxolan-3-yl]carbamate
CID 15370911
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate?
The IUPAC name of benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate (CID 19863727) is benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate?
The canonical SMILES for benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate is CC(NC(=O)OC(C)(C)C)C1CC(NC(=O)OCc2ccccc2)CC(=O)O1.
What is the InChIKey of benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate?
The InChIKey is NDBWCXKZEHDREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-13(21-19(25)28-20(2,3)4)16-10-15(11-17(23)27-16)22-18(24)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3,(H,21,25)(H,22,24).
What are the key properties of benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate?
benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate has a molecular weight of 392.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-oxooxan-4-yl]carbamate is sourced from PubChem (CID 19863727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).