benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate

C18H26N2O5 — CID 121422057

IUPACbenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)19-14-9-10-23-12-15(14)20-16(21)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1
InChIKeyYTSILEYCFPNBJI-HUUCEWRRSA-N
MW350.42 g/mol
LogP2.60
Rot. Bonds4

About benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate

benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate (PubChem CID 121422057) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
PubChem CID121422057
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namebenzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)19-14-9-10-23-12-15(14)20-16(21)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1
InChIKeyYTSILEYCFPNBJI-HUUCEWRRSA-N
XLogP2.60
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 86648783
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 76528970
benzyl N-[2-(1-hydroxyethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 68765592
benzyl N-(4-hydroxyoxolan-3-yl)carbamate;hydrochloride
CID 133063697
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate (CID 121422057) is benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCOC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate?
The InChIKey is YTSILEYCFPNBJI-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-18(2,3)25-17(22)19-14-9-10-23-12-15(14)20-16(21)24-11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,22)(H,20,21)/t14-,15-/m1/s1.
What are the key properties of benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate?
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate has a molecular weight of 350.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate is sourced from PubChem (CID 121422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).