tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate

C18H33NO4 — CID 134947538

IUPACtert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate
SMILESCCCC/C=C\CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-8-9-10-11-12-13-14-19(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h11-12H,8-10,13-14H2,1-7H3/b12-11-
InChIKeyGCGDEKQKMUNUMQ-QXMHVHEDSA-N
MW327.47 g/mol
LogP5.30
Rot. Bonds6

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate (PubChem CID 134947538) has the molecular formula C18H33NO4 and a molecular weight of 327.47 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate
PubChem CID134947538
Molecular FormulaC18H33NO4
Molecular Weight327.47 g/mol
Exact Mass327.24
IUPAC Nametert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate
SMILESCCCC/C=C\CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H33NO4/c1-8-9-10-11-12-13-14-19(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h11-12H,8-10,13-14H2,1-7H3/b12-11-
InChIKeyGCGDEKQKMUNUMQ-QXMHVHEDSA-N
XLogP5.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-butyl N-cyclohex-2-en-1-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 9971859
N-tert-butoxycarbonyl-N-[(E)-hex-2-enyl]-carbamic acid tert-butyl ester
CID 9994925
tert-butyl N-[(Z)-hex-2-enyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10017633
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(E)-pent-3-en-2-yl]carbamate
CID 10469183
tert-butyl N-hex-1-en-3-yl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 14143447
tert-butyl 2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72996213
tert-butyl (6Z)-1-azacycloundec-6-ene-1-carboxylate
CID 101724569
tert-butyl N-methyl-N-[(E)-2-methyl-6-oxooct-3-enyl]carbamate
CID 134979412
ditert-butyl (5E,12E)-2,9-dioxo-1,8-diazacyclotetradeca-5,12-diene-1,8-dicarboxylate
CID 139181477
Di-tert-butyl N-3-butenyliminodicarboxylate
CID 12186469
tert-butyl (5Z)-3,4,7,8-tetrahydro-2H-azocine-1-carboxylate
CID 12969197

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate (CID 134947538) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate is CCCC/C=C\CCN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate?
The InChIKey is GCGDEKQKMUNUMQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H33NO4/c1-8-9-10-11-12-13-14-19(15(20)22-17(2,3)4)16(21)23-18(5,6)7/h11-12H,8-10,13-14H2,1-7H3/b12-11-.
What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate?
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate has a molecular weight of 327.47 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(Z)-oct-3-enyl]carbamate is sourced from PubChem (CID 134947538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).