tert-butyl N-(7-phenylhept-6-ynyl)carbamate

C18H25NO2 — CID 12035507

IUPACtert-butyl N-(7-phenylhept-6-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC#Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,4-6,11,15H2,1-3H3,(H,19,20)
InChIKeyMBFUBUHAESTRHT-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl N-(7-phenylhept-6-ynyl)carbamate

tert-butyl N-(7-phenylhept-6-ynyl)carbamate (PubChem CID 12035507) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-(7-phenylhept-6-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-phenylhept-6-ynyl)carbamate
PubChem CID12035507
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl N-(7-phenylhept-6-ynyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC#Cc1ccccc1
InChIInChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,4-6,11,15H2,1-3H3,(H,19,20)
InChIKeyMBFUBUHAESTRHT-UHFFFAOYSA-N
XLogP4.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-ynyl]benzoate
CID 171843917
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-phenylhept-6-ynoate
CID 11244437
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
tert-butyl N-(3-benzylsulfanylpropyl)carbamate
CID 71600352
benzyl N-[4-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]phenyl]but-3-ynyl]carbamate
CID 58664814
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-phenylhept-6-ynyl)carbamate?
The IUPAC name of tert-butyl N-(7-phenylhept-6-ynyl)carbamate (CID 12035507) is tert-butyl N-(7-phenylhept-6-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(7-phenylhept-6-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(7-phenylhept-6-ynyl)carbamate is CC(C)(C)OC(=O)NCCCCCC#Cc1ccccc1.
What is the InChIKey of tert-butyl N-(7-phenylhept-6-ynyl)carbamate?
The InChIKey is MBFUBUHAESTRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-15-11-6-4-5-8-12-16-13-9-7-10-14-16/h7,9-10,13-14H,4-6,11,15H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(7-phenylhept-6-ynyl)carbamate?
tert-butyl N-(7-phenylhept-6-ynyl)carbamate has a molecular weight of 287.40 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-phenylhept-6-ynyl)carbamate is sourced from PubChem (CID 12035507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).