tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate

C14H28N2O3 — CID 107095372

IUPACtert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate
SMILESCC1(NCCCNC(=O)OC(C)(C)C)CCCOC1
InChIInChI=1S/C14H28N2O3/c1-13(2,3)19-12(17)15-8-6-9-16-14(4)7-5-10-18-11-14/h16H,5-11H2,1-4H3,(H,15,17)
InChIKeyCOHDVIHZGVQNSE-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.06
Rot. Bonds5

About tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate

tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate (PubChem CID 107095372) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate
PubChem CID107095372
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Nametert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate
SMILESCC1(NCCCNC(=O)OC(C)(C)C)CCCOC1
InChIInChI=1S/C14H28N2O3/c1-13(2,3)19-12(17)15-8-6-9-16-14(4)7-5-10-18-11-14/h16H,5-11H2,1-4H3,(H,15,17)
InChIKeyCOHDVIHZGVQNSE-UHFFFAOYSA-N
XLogP2.06
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.06
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

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CID 105489495
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CID 103944930
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[[1-(hydroxymethyl)cyclopentyl]methylamino]propyl]carbamate
CID 115358654
tert-butyl N-[3-[(1-methylsulfanylcyclobutyl)methylamino]propyl]carbamate
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1-[(3-methyloxan-3-yl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 114113575
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
tert-butyl N-[4-(hydroxymethoxy)butyl]carbamate
CID 87889000
N-(cyclopropylmethyl)-3-methyloxan-3-amine
CID 103897448
tert-butyl N-[3-[(2,2-dimethyloxan-4-yl)amino]propyl]carbamate
CID 83032600
1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate (CID 107095372) is tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate is CC1(NCCCNC(=O)OC(C)(C)C)CCCOC1.
What is the InChIKey of tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate?
The InChIKey is COHDVIHZGVQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-13(2,3)19-12(17)15-8-6-9-16-14(4)7-5-10-18-11-14/h16H,5-11H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate?
tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate has a molecular weight of 272.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-methyloxan-3-yl)amino]propyl]carbamate is sourced from PubChem (CID 107095372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).