tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate

C13H20N2O3 — CID 59898094

IUPACtert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
SMILES[C-]#[N+]C/C=C\[C@](C)(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C13H20N2O3/c1-10(16)13(5,8-7-9-14-6)15-11(17)18-12(2,3)4/h7-8H,9H2,1-5H3,(H,15,17)/b8-7-/t13-/m0/s1
InChIKeyGHPWPCMCAKEIRQ-WSROAFLRSA-N
MW252.31 g/mol
LogP2.33
Rot. Bonds4

About tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate

tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate (PubChem CID 59898094) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
PubChem CID59898094
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
SMILES[C-]#[N+]C/C=C\[C@](C)(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C13H20N2O3/c1-10(16)13(5,8-7-9-14-6)15-11(17)18-12(2,3)4/h7-8H,9H2,1-5H3,(H,15,17)/b8-7-/t13-/m0/s1
InChIKeyGHPWPCMCAKEIRQ-WSROAFLRSA-N
XLogP2.33
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate
CID 59898097
tert-butyl N-(2-methyl-1,3-dioxobutan-2-yl)carbamate
CID 59460326
(2S)-5-cyano-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-3-enoic acid
CID 173227029
methyl (E,2R)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-trimethylstannylbut-3-enoate
CID 24749511
methyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15853247
tert-butyl N-(1-hydroxy-2,4-dimethylpent-3-en-2-yl)carbamate
CID 166473368
tert-butyl N-(2-methyl-4-oxobutan-2-yl)carbamate
CID 11788901
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 53398095
tert-butyl N-prop-2-enoylcarbamate
CID 14817908
tert-butyl N-(2-methyl-1-oxobut-3-en-2-yl)carbamate
CID 71437506
tert-butyl N-[(1E)-1-hydroxybuta-1,3-dienyl]carbamate
CID 154986813
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate
CID 87528852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate (CID 59898094) is tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate is [C-]#[N+]C/C=C\[C@](C)(NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate?
The InChIKey is GHPWPCMCAKEIRQ-WSROAFLRSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-10(16)13(5,8-7-9-14-6)15-11(17)18-12(2,3)4/h7-8H,9H2,1-5H3,(H,15,17)/b8-7-/t13-/m0/s1.
What are the key properties of tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate?
tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate has a molecular weight of 252.31 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z,3S)-6-isocyano-3-methyl-2-oxohex-4-en-3-yl]carbamate is sourced from PubChem (CID 59898094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).