tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate

C12H25N3O4 — CID 88895904

IUPACtert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C12H25N3O4/c1-5-6-7-18-8-9(10(13)15-17)14-11(16)19-12(2,3)4/h9,17H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
InChIKeyUEWGBXHPHQTDAQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.44
Rot. Bonds7

About tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate

tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate (PubChem CID 88895904) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
PubChem CID88895904
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Nametert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate
SMILESCCCCOCC(NC(=O)OC(C)(C)C)/C(N)=N/O
InChIInChI=1S/C12H25N3O4/c1-5-6-7-18-8-9(10(13)15-17)14-11(16)19-12(2,3)4/h9,17H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
InChIKeyUEWGBXHPHQTDAQ-UHFFFAOYSA-N
XLogP1.44
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
butyl (2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166507013
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
tert-butyl N-(1-butoxypropan-2-ylamino)carbamate
CID 172695076
methyl 3-(2-cyclopropylethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174865051
3-hexoxy-N'-hydroxy-2-methylpropanimidamide
CID 43368824
tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
CID 71739960
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
tert-butyl N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]carbamate
CID 62667302
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate (CID 88895904) is tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate is CCCCOCC(NC(=O)OC(C)(C)C)/C(N)=N/O.
What is the InChIKey of tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate?
The InChIKey is UEWGBXHPHQTDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4/c1-5-6-7-18-8-9(10(13)15-17)14-11(16)19-12(2,3)4/h9,17H,5-8H2,1-4H3,(H2,13,15)(H,14,16).
What are the key properties of tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate?
tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1Z)-1-amino-3-butoxy-1-hydroxyiminopropan-2-yl]carbamate is sourced from PubChem (CID 88895904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).