tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate

C18H25NO3 — CID 123583307

IUPACtert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(OC)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-6-7-13-15(19-17(20)22-18(2,3)4)16(21-5)14-11-9-8-10-12-14/h1,8-12,15-16H,7,13H2,2-5H3,(H,19,20)
InChIKeyUVTDRGCLFCAVHM-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate

tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate (PubChem CID 123583307) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
PubChem CID123583307
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(OC)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-6-7-13-15(19-17(20)22-18(2,3)4)16(21-5)14-11-9-8-10-12-14/h1,8-12,15-16H,7,13H2,2-5H3,(H,19,20)
InChIKeyUVTDRGCLFCAVHM-UHFFFAOYSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
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-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
CID 71572812
tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
CID 123595256
tert-butyl N-[(2S,3R)-1-hydroxy-3-methoxy-5-phenylpent-4-yn-2-yl]carbamate
CID 10756971
tert-butyl N-[(1R,2S)-1-cyano-4-methyl-1-phenylpentan-2-yl]carbamate
CID 101158096
tert-butyl N-[(1R,2R)-1-carbamoyloxy-1-hydroxy-1-phenylhex-5-yn-2-yl]carbamate
CID 171482844
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[3-hydroxy-1-(4-hydroxyphenyl)-1-phenylpropan-2-yl]carbamate
CID 122360905
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
(2R)-3-methoxy-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-3-phenylpropanoic acid
CID 174463227
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate (CID 123583307) is tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate is C#CCCC(NC(=O)OC(C)(C)C)C(OC)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate?
The InChIKey is UVTDRGCLFCAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-6-7-13-15(19-17(20)22-18(2,3)4)16(21-5)14-11-9-8-10-12-14/h1,8-12,15-16H,7,13H2,2-5H3,(H,19,20).
What are the key properties of tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate?
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate is sourced from PubChem (CID 123583307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).