tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate

C9H19N3O3 — CID 94527750

IUPACtert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
SMILESC[C@H](C/C(N)=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O3/c1-6(5-7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)/t6-/m1/s1
InChIKeyVBSXYTLJKCZCSW-ZCFIWIBFSA-N
MW217.27 g/mol
LogP1.04
Rot. Bonds3

About tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate

tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate (PubChem CID 94527750) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
PubChem CID94527750
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Nametert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate
SMILESC[C@H](C/C(N)=N/O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19N3O3/c1-6(5-7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)/t6-/m1/s1
InChIKeyVBSXYTLJKCZCSW-ZCFIWIBFSA-N
XLogP1.04
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1Z,3S)-1-amino-1-hydroxyimino-4-methylpentan-3-yl]carbamate
CID 138708705
N-(4-amino-4-hydroxyiminobutan-2-yl)propanamide
CID 76934536
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400
(3S)-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoic acid
CID 178200147
tert-butyl N-(5-aminohexan-2-yl)carbamate
CID 145220242
tert-butyl N-[4-(2-methylhydrazinyl)-4-oxobutan-2-yl]carbamate
CID 116849757
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(5-oxohexan-2-yl)carbamate
CID 59917777

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate (CID 94527750) is tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate is C[C@H](C/C(N)=N/O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate?
The InChIKey is VBSXYTLJKCZCSW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-6(5-7(10)12-14)11-8(13)15-9(2,3)4/h6,14H,5H2,1-4H3,(H2,10,12)(H,11,13)/t6-/m1/s1.
What are the key properties of tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate?
tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4Z)-4-amino-4-hydroxyiminobutan-2-yl]carbamate is sourced from PubChem (CID 94527750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).