tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate

C14H28N2O3 — CID 112555055

IUPACtert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1(CO)CCCCC1
InChIInChI=1S/C14H28N2O3/c1-13(2,3)19-12(18)15-9-10-16-14(11-17)7-5-4-6-8-14/h16-17H,4-11H2,1-3H3,(H,15,18)
InChIKeyVWGSIWWLYDOVLQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.80
Rot. Bonds5

About tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate (PubChem CID 112555055) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
PubChem CID112555055
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC1(CO)CCCCC1
InChIInChI=1S/C14H28N2O3/c1-13(2,3)19-12(18)15-9-10-16-14(11-17)7-5-4-6-8-14/h16-17H,4-11H2,1-3H3,(H,15,18)
InChIKeyVWGSIWWLYDOVLQ-UHFFFAOYSA-N
XLogP1.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.80
H-Bond Donors ≤ 53
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 3-[[1-(hydroxymethyl)cyclohexyl]amino]propanoate
CID 103249148
1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 104932953
[1-[(3-methoxy-3-methylbutyl)amino]cyclohexyl]methanol
CID 102977850
methyl 2-[[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]amino]acetate
CID 118461025
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
CID 56990247
tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
CID 122604946
tert-butyl N-[[1-(2-ethylbutylamino)cyclopentyl]methyl]carbamate
CID 107251928
tert-butyl N-[[2-(hydroxymethyl)spiro[3.3]heptan-2-yl]methyl]carbamate
CID 121207999
tert-butyl N-[[4-(hydroxymethyl)piperidin-4-yl]methyl]carbamate;hydrochloride
CID 163332476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate (CID 112555055) is tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC1(CO)CCCCC1.
What is the InChIKey of tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate?
The InChIKey is VWGSIWWLYDOVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-13(2,3)19-12(18)15-9-10-16-14(11-17)7-5-4-6-8-14/h16-17H,4-11H2,1-3H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate is sourced from PubChem (CID 112555055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).