tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate

C11H23N3O2 — CID 61428279

IUPACtert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
SMILES[H]/N=C(\N)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-7(2)6-8(9(12)13)14-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15)
InChIKeyCWTWRBZROUUNLF-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.86
Rot. Bonds4

About tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate

tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate (PubChem CID 61428279) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
PubChem CID61428279
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Nametert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
SMILES[H]/N=C(\N)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23N3O2/c1-7(2)6-8(9(12)13)14-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15)
InChIKeyCWTWRBZROUUNLF-UHFFFAOYSA-N
XLogP1.86
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 16682082
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
tert-butyl N-[1-(methoxyamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 23388437
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
CID 137320121
tert-butyl N-(2-methyl-5-oxoheptan-4-yl)carbamate
CID 123558492
[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl] 3-methyl-2-propan-2-ylbutanoate
CID 174639257
tert-butyl N-[(3R)-5-methyl-1,2-dioxohexan-3-yl]carbamate
CID 10776618
tert-butyl N-[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7038768
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
3-bromopropanamide;4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 174666791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate (CID 61428279) is tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate is [H]/N=C(\N)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate?
The InChIKey is CWTWRBZROUUNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-7(2)6-8(9(12)13)14-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15).
What are the key properties of tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate?
tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate has a molecular weight of 229.32 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate is sourced from PubChem (CID 61428279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).