tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate

C18H25NO3 — CID 165471210

IUPACtert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
SMILESC=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3
InChIKeyNECAVMFCKLGIED-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate

tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate (PubChem CID 165471210) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
PubChem CID165471210
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
SMILESC=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3
InChIKeyNECAVMFCKLGIED-UHFFFAOYSA-N
XLogP3.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
CID 165468171
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate
CID 165465580
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate (CID 165471210) is tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate is C=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate?
The InChIKey is NECAVMFCKLGIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h5,7-11H,1,6,12-14H2,2-4H3.
What are the key properties of tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate?
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate is sourced from PubChem (CID 165471210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).