tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

C18H24N2O5 — CID 66985849

IUPACtert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)[C@H]2CCC(=O)O2)c1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-13-6-4-5-12(9-13)10-19-16(22)14-7-8-15(21)24-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyLGZQXMNOVNUXCK-CQSZACIVSA-N
MW348.40 g/mol
LogP2.03
Rot. Bonds5

About tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 66985849) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID66985849
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)[C@H]2CCC(=O)O2)c1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-13-6-4-5-12(9-13)10-19-16(22)14-7-8-15(21)24-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1
InChIKeyLGZQXMNOVNUXCK-CQSZACIVSA-N
XLogP2.03
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[[3-[[[2-(methylamino)acetyl]amino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-(dicyclopropylmethylamino)phenyl]methyl]carbamate
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tert-butyl N-[[3-(cycloheptylamino)phenyl]methyl]carbamate
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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tert-butyl N-[[3-(methylsulfanyloxymethyl)phenyl]methyl]carbamate
CID 129045870
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tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 66985849) is tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)[C@H]2CCC(=O)O2)c1.
What is the InChIKey of tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is LGZQXMNOVNUXCK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)20-11-13-6-4-5-12(9-13)10-19-16(22)14-7-8-15(21)24-14/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)(H,20,23)/t14-/m1/s1.
What are the key properties of tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 348.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[(2R)-5-oxooxolane-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 66985849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).