tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate

C16H34N2O4 — CID 107252224

IUPACtert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate
SMILESCOC(OC)C(C)NC(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C16H34N2O4/c1-11(2)9-13(18-12(3)14(20-7)21-8)10-17-15(19)22-16(4,5)6/h11-14,18H,9-10H2,1-8H3,(H,17,19)
InChIKeyIOMCXGHYZASFHG-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.52
Rot. Bonds9

About tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate

tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate (PubChem CID 107252224) has the molecular formula C16H34N2O4 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate
PubChem CID107252224
Molecular FormulaC16H34N2O4
Molecular Weight318.46 g/mol
Exact Mass318.25
IUPAC Nametert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate
SMILESCOC(OC)C(C)NC(CNC(=O)OC(C)(C)C)CC(C)C
InChIInChI=1S/C16H34N2O4/c1-11(2)9-13(18-12(3)14(20-7)21-8)10-17-15(19)22-16(4,5)6/h11-14,18H,9-10H2,1-8H3,(H,17,19)
InChIKeyIOMCXGHYZASFHG-UHFFFAOYSA-N
XLogP2.52
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(3-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782950
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[2-(4-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782952
tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
CID 103729667
tert-butyl N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]propyl]carbamate
CID 103389494
tert-butyl N-[2-(3-methylpentan-2-ylamino)butyl]carbamate
CID 107251188
methyl 4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]pentanoate
CID 103388232
tert-butyl N-[2-(cyclohexylamino)-4-methylpentyl]carbamate
CID 107252262
tert-butyl N-[2-(heptan-4-ylamino)propyl]carbamate
CID 107248426
tert-butyl N-[2-(1,1-difluoropropan-2-ylamino)pentyl]carbamate
CID 107253648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate (CID 107252224) is tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate is COC(OC)C(C)NC(CNC(=O)OC(C)(C)C)CC(C)C.
What is the InChIKey of tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate?
The InChIKey is IOMCXGHYZASFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4/c1-11(2)9-13(18-12(3)14(20-7)21-8)10-17-15(19)22-16(4,5)6/h11-14,18H,9-10H2,1-8H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate?
tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate has a molecular weight of 318.46 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate is sourced from PubChem (CID 107252224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).