tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate

C17H35NO3 — CID 106507949

IUPACtert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
SMILESCCCCCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C17H35NO3/c1-7-8-9-10-17(13-19,11-14(2)3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20)
InChIKeyVOKJNKMFCMEGTH-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.12
Rot. Bonds9

About tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate (PubChem CID 106507949) has the molecular formula C17H35NO3 and a molecular weight of 301.47 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
PubChem CID106507949
Molecular FormulaC17H35NO3
Molecular Weight301.47 g/mol
Exact Mass301.26
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate
SMILESCCCCCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C17H35NO3/c1-7-8-9-10-17(13-19,11-14(2)3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20)
InChIKeyVOKJNKMFCMEGTH-UHFFFAOYSA-N
XLogP4.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)-2-propyldecyl]carbamate
CID 106507449
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-5-methyl-2-(2-methylpropyl)hexyl]carbamate
CID 106507987
tert-butyl N-[4-ethyl-2-(hydroxymethyl)-2-propylhexyl]carbamate
CID 106507447
tert-butyl N-[2,2-bis(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 12986877
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[5-ethylsulfanyl-2-(hydroxymethyl)-2-propylpentyl]carbamate
CID 106507472
6-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 106489184
tert-butyl N-[2-(cyclopropylmethyl)-2-(hydroxymethyl)-5-methylhexyl]carbamate
CID 106508190
tert-butyl N-[2-[(5-chlorothiophen-2-yl)methyl]-2-(hydroxymethyl)-4-methylpentyl]carbamate
CID 106507980
3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)hexanoic acid
CID 107896046
tert-butyl N-[2-(2-ethylsulfanylethyl)-2-(hydroxymethyl)pentyl]carbamate
CID 106507524
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)heptanoic acid
CID 106489172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate (CID 106507949) is tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate is CCCCCC(CO)(CNC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate?
The InChIKey is VOKJNKMFCMEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO3/c1-7-8-9-10-17(13-19,11-14(2)3)12-18-15(20)21-16(4,5)6/h14,19H,7-13H2,1-6H3,(H,18,20).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate has a molecular weight of 301.47 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(hydroxymethyl)-2-(2-methylpropyl)heptyl]carbamate is sourced from PubChem (CID 106507949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).