tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate

C13H27N3O3 — CID 108864561

IUPACtert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
SMILESCC(C)CCNC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-10(2)6-7-14-11(17)15-8-9-16-12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H,16,18)(H2,14,15,17)
InChIKeyABFIBNRRWIKARA-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate

tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate (PubChem CID 108864561) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
PubChem CID108864561
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate
SMILESCC(C)CCNC(=O)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O3/c1-10(2)6-7-14-11(17)15-8-9-16-12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H,16,18)(H2,14,15,17)
InChIKeyABFIBNRRWIKARA-UHFFFAOYSA-N
XLogP1.86
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-hydroxypropylcarbamoylamino)ethyl]carbamate
CID 108864438
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
1,3-bis(3-methylbutyl)urea
CID 22563958
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(3R)-3-(2-methylpropylamino)butyl]carbamate
CID 90685255
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[4-methyl-5-(3-methylbutylamino)-5-oxopentan-2-yl]carbamate
CID 118278562
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 131165923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate (CID 108864561) is tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate is CC(C)CCNC(=O)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate?
The InChIKey is ABFIBNRRWIKARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-10(2)6-7-14-11(17)15-8-9-16-12(18)19-13(3,4)5/h10H,6-9H2,1-5H3,(H,16,18)(H2,14,15,17).
What are the key properties of tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate?
tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate has a molecular weight of 273.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-methylbutylcarbamoylamino)ethyl]carbamate is sourced from PubChem (CID 108864561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).