tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate

C19H25NO3 — CID 165465580

IUPACtert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate
SMILESCC#CCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-5-6-12-17(21)13-14-20(18(22)23-19(2,3)4)15-16-10-8-7-9-11-16/h7-11H,12-15H2,1-4H3
InChIKeyMBHNVGINAOMDDH-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate

tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate (PubChem CID 165465580) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate
PubChem CID165465580
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate
SMILESCC#CCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H25NO3/c1-5-6-12-17(21)13-14-20(18(22)23-19(2,3)4)15-16-10-8-7-9-11-16/h7-11H,12-15H2,1-4H3
InChIKeyMBHNVGINAOMDDH-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.80
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-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-benzyl-N-(3-oxo-4-propoxybutyl)carbamate
CID 165465583
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate (CID 165465580) is tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate is CC#CCC(=O)CCN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate?
The InChIKey is MBHNVGINAOMDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-5-6-12-17(21)13-14-20(18(22)23-19(2,3)4)15-16-10-8-7-9-11-16/h7-11H,12-15H2,1-4H3.
What are the key properties of tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate?
tert-butyl N-benzyl-N-(3-oxohept-5-ynyl)carbamate has a molecular weight of 315.41 g/mol, XLogP of 3.80, 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-(3-oxohept-5-ynyl)carbamate is sourced from PubChem (CID 165465580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).