tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate

C12H25NO4 — CID 106508903

IUPACtert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
SMILESCOCCCC(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-12(2,3)17-11(15)13-8-10(9-14)6-5-7-16-4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyRTNNXEKFEZCSEB-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.55
Rot. Bonds7

About tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate

tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate (PubChem CID 106508903) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
PubChem CID106508903
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Nametert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate
SMILESCOCCCC(CO)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4/c1-12(2,3)17-11(15)13-8-10(9-14)6-5-7-16-4/h10,14H,5-9H2,1-4H3,(H,13,15)
InChIKeyRTNNXEKFEZCSEB-UHFFFAOYSA-N
XLogP1.55
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-[2-(4-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782952
tert-butyl N-[4-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]carbamate
CID 15186009
tert-butyl N-[2-(2-methoxyethylamino)propyl]carbamate
CID 103386968
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638
tert-butyl N-[(2R,3S)-2-(hydroxymethyl)-3-methylpentyl]carbamate
CID 75365792
tert-butyl N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170538962
tert-butyl N-[2-(hydroxymethyl)-4-(oxolan-2-yl)butyl]carbamate
CID 106508968
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508886
tert-butyl N-[2-(hydroxymethyl)-5-methoxy-2-propylpentyl]carbamate
CID 106507473
tert-butyl N-[2-(hydroxymethyl)-6-methoxy-2-methylhexyl]carbamate
CID 106508788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate (CID 106508903) is tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate is COCCCC(CO)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate?
The InChIKey is RTNNXEKFEZCSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-12(2,3)17-11(15)13-8-10(9-14)6-5-7-16-4/h10,14H,5-9H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate?
tert-butyl N-[2-(hydroxymethyl)-5-methoxypentyl]carbamate has a molecular weight of 247.33 g/mol, XLogP of 1.55, 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-(hydroxymethyl)-5-methoxypentyl]carbamate is sourced from PubChem (CID 106508903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).