tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

C19H30N2O5 — CID 139721370

IUPACtert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(CO)cc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O5/c1-18(2,3)25-16(23)20-10-13-7-14(9-15(8-13)12-22)11-21-17(24)26-19(4,5)6/h7-9,22H,10-12H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyAIGQTHKNSZSFLF-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds5

About tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (PubChem CID 139721370) has the molecular formula C19H30N2O5 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
PubChem CID139721370
Molecular FormulaC19H30N2O5
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Nametert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(CO)cc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H30N2O5/c1-18(2,3)25-16(23)20-10-13-7-14(9-15(8-13)12-22)11-21-17(24)26-19(4,5)6/h7-9,22H,10-12H2,1-6H3,(H,20,23)(H,21,24)
InChIKeyAIGQTHKNSZSFLF-UHFFFAOYSA-N
XLogP3.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 134964726
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tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
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tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
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tert-butyl N-[[3-[5-(hydroxymethyl)-1-benzofuran-7-yl]phenyl]methyl]carbamate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate (CID 139721370) is tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(CO)cc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is AIGQTHKNSZSFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5/c1-18(2,3)25-16(23)20-10-13-7-14(9-15(8-13)12-22)11-21-17(24)26-19(4,5)6/h7-9,22H,10-12H2,1-6H3,(H,20,23)(H,21,24).
What are the key properties of tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 139721370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).