tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride

C11H24ClN3O2 — CID 137320121

IUPACtert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C11H23N3O2.ClH/c1-6-7(2)8(9(12)13)14-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15);1H
InChIKeyVXBUJTDTEFXVRG-UHFFFAOYSA-N
MW265.78 g/mol
LogP2.28
Rot. Bonds4

About tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride

tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride (PubChem CID 137320121) has the molecular formula C11H24ClN3O2 and a molecular weight of 265.78 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
PubChem CID137320121
Molecular FormulaC11H24ClN3O2
Molecular Weight265.78 g/mol
Exact Mass265.16
IUPAC Nametert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)C(NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C11H23N3O2.ClH/c1-6-7(2)8(9(12)13)14-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15);1H
InChIKeyVXBUJTDTEFXVRG-UHFFFAOYSA-N
XLogP2.28
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 52.28
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

tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
tert-butyl N-(1-amino-1-imino-4-methylpentan-2-yl)carbamate
CID 61428279
tert-butyl N-(1,2-diamino-2-iminoethyl)carbamate
CID 87503014
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
tert-butyl N-(1-bromo-3-methyl-1-oxopentan-2-yl)carbamate
CID 175054407
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
tert-butyl N-[1-(butylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 89203370
tert-butyl N-[(3S,4S)-3-methyl-5-oxooct-7-en-4-yl]carbamate
CID 11807256

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride?
The IUPAC name of tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride (CID 137320121) is tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride is Cl.[H]/N=C(\N)C(NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride?
The InChIKey is VXBUJTDTEFXVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2.ClH/c1-6-7(2)8(9(12)13)14-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H3,12,13)(H,14,15);1H.
What are the key properties of tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride?
tert-butyl N-(1-amino-1-imino-3-methylpentan-2-yl)carbamate;hydrochloride has a molecular weight of 265.78 g/mol, XLogP of 2.28, 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-3-methylpentan-2-yl)carbamate;hydrochloride is sourced from PubChem (CID 137320121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).