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

C18H23NO3 — CID 165471220

IUPACtert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
SMILESC#CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h1,7-11H,6,12-14H2,2-4H3
InChIKeyPRENTAQNNVHYND-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.41
Rot. Bonds6

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

tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate (PubChem CID 165471220) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
PubChem CID165471220
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nametert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
SMILESC#CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H23NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h1,7-11H,6,12-14H2,2-4H3
InChIKeyPRENTAQNNVHYND-UHFFFAOYSA-N
XLogP3.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
CID 165468171
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
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
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-but-3-ynyl-N-[(4-methoxyphenyl)methyl]carbamate
CID 11231573
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate (CID 165471220) is tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)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-ynyl)carbamate?
The InChIKey is PRENTAQNNVHYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-5-6-12-16(20)14-19(17(21)22-18(2,3)4)13-15-10-8-7-9-11-15/h1,7-11H,6,12-14H2,2-4H3.
What are the key properties of tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate?
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate has a molecular weight of 301.39 g/mol, XLogP of 3.41, 6 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-ynyl)carbamate is sourced from PubChem (CID 165471220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).