tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate

C18H25NO3 — CID 44519711

IUPACtert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
SMILESCC(O)(C#CCCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-14-18(4,21)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,21H,8,12,14H2,1-4H3,(H,19,20)
InChIKeySPMDZOZFFUFHSN-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.90
Rot. Bonds4

About tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate

tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate (PubChem CID 44519711) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
PubChem CID44519711
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate
SMILESCC(O)(C#CCCc1ccccc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-14-18(4,21)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,21H,8,12,14H2,1-4H3,(H,19,20)
InChIKeySPMDZOZFFUFHSN-UHFFFAOYSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylsulfanylpropanoic acid
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tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
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2-phenylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
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tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
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tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
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2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
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tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
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tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
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CID 156758863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate (CID 44519711) is tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate is CC(O)(C#CCCc1ccccc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate?
The InChIKey is SPMDZOZFFUFHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-17(2,3)22-16(20)19-14-18(4,21)13-9-8-12-15-10-6-5-7-11-15/h5-7,10-11,21H,8,12,14H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate?
tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate has a molecular weight of 303.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-2-methyl-6-phenylhex-3-ynyl)carbamate is sourced from PubChem (CID 44519711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).