tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate

C10H18N2O4 — CID 163956340

IUPACtert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate
SMILESC/C=C/C(NC(=O)OC(C)(C)C)C(=O)NO
InChIInChI=1S/C10H18N2O4/c1-5-6-7(8(13)12-15)11-9(14)16-10(2,3)4/h5-7,15H,1-4H3,(H,11,14)(H,12,13)/b6-5+
InChIKeySDRUVDKSGZGFSG-AATRIKPKSA-N
MW230.26 g/mol
LogP0.96
Rot. Bonds3

About tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate

tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate (PubChem CID 163956340) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate
PubChem CID163956340
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Nametert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate
SMILESC/C=C/C(NC(=O)OC(C)(C)C)C(=O)NO
InChIInChI=1S/C10H18N2O4/c1-5-6-7(8(13)12-15)11-9(14)16-10(2,3)4/h5-7,15H,1-4H3,(H,11,14)(H,12,13)/b6-5+
InChIKeySDRUVDKSGZGFSG-AATRIKPKSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
tert-butyl N-[(E)-2-methylhex-4-en-3-yl]carbamate
CID 15936517
tert-butyl N-[1-(methylamino)pent-3-en-2-yl]carbamate
CID 142556897
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
(E,2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-3-enoic acid
CID 144508954
tert-butyl N-(1-oxohex-4-en-2-yl)carbamate
CID 71437064
dimethyl (2S,4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(E)-prop-1-enyl]pentanedioate
CID 135696834
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamate
CID 130003566
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohept-3-enoate
CID 91200645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate (CID 163956340) is tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate is C/C=C/C(NC(=O)OC(C)(C)C)C(=O)NO.
What is the InChIKey of tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate?
The InChIKey is SDRUVDKSGZGFSG-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18N2O4/c1-5-6-7(8(13)12-15)11-9(14)16-10(2,3)4/h5-7,15H,1-4H3,(H,11,14)(H,12,13)/b6-5+.
What are the key properties of tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate?
tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate has a molecular weight of 230.26 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-(hydroxyamino)-1-oxopent-3-en-2-yl]carbamate is sourced from PubChem (CID 163956340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).