tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate

C15H31NO4 — CID 123452082

IUPACtert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate
SMILESCCC(O)(CC)CCOC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4/c1-8-15(18,9-2)10-11-19-14(6,7)16-12(17)20-13(3,4)5/h18H,8-11H2,1-7H3,(H,16,17)
InChIKeyGLSAAXZAUCIVCZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate

tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate (PubChem CID 123452082) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate
PubChem CID123452082
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Nametert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate
SMILESCCC(O)(CC)CCOC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H31NO4/c1-8-15(18,9-2)10-11-19-14(6,7)16-12(17)20-13(3,4)5/h18H,8-11H2,1-7H3,(H,16,17)
InChIKeyGLSAAXZAUCIVCZ-UHFFFAOYSA-N
XLogP3.20
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propylpentanoic acid
CID 2762257
tert-butyl N-(3-ethyl-1-hydroxypentan-3-yl)carbamate
CID 131125544
(2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 39870673
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-[(2R)-1-amino-2-methylpentan-2-yl]carbamate
CID 129411644
tert-butyl N-(1-amino-3-methylhexan-3-yl)carbamate
CID 151269852
tert-butyl N-(4-methylnonan-4-yl)carbamate
CID 130223651
tert-butyl N-[2-[(Z)-7-chloro-6-fluorohept-5-enoxy]propan-2-yl]carbamate
CID 142172574
ethyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134372681
methyl 2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 88646273
tert-butyl N-(3-carbamothioylpentan-3-yl)carbamate
CID 61338393
tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate (CID 123452082) is tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate is CCC(O)(CC)CCOC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate?
The InChIKey is GLSAAXZAUCIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4/c1-8-15(18,9-2)10-11-19-14(6,7)16-12(17)20-13(3,4)5/h18H,8-11H2,1-7H3,(H,16,17).
What are the key properties of tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate?
tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate has a molecular weight of 289.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-ethyl-3-hydroxypentoxy)propan-2-yl]carbamate is sourced from PubChem (CID 123452082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).