tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate

C19H27NO3 — CID 123595256

IUPACtert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(C)C(O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-6-7-13-16(20-18(22)23-19(3,4)5)14(2)17(21)15-11-9-8-10-12-15/h1,8-12,14,16-17,21H,7,13H2,2-5H3,(H,20,22)
InChIKeyADYKFCOSMYRTJR-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.66
Rot. Bonds6

About tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate

tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate (PubChem CID 123595256) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
PubChem CID123595256
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate
SMILESC#CCCC(NC(=O)OC(C)(C)C)C(C)C(O)c1ccccc1
InChIInChI=1S/C19H27NO3/c1-6-7-13-16(20-18(22)23-19(3,4)5)14(2)17(21)15-11-9-8-10-12-15/h1,8-12,14,16-17,21H,7,13H2,2-5H3,(H,20,22)
InChIKeyADYKFCOSMYRTJR-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
CID 71572812
tert-butyl N-(1-methoxy-1-phenylhex-5-yn-2-yl)carbamate
CID 123583307
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
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
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate (CID 123595256) is tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate is C#CCCC(NC(=O)OC(C)(C)C)C(C)C(O)c1ccccc1.
What is the InChIKey of tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate?
The InChIKey is ADYKFCOSMYRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-6-7-13-16(20-18(22)23-19(3,4)5)14(2)17(21)15-11-9-8-10-12-15/h1,8-12,14,16-17,21H,7,13H2,2-5H3,(H,20,22).
What are the key properties of tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate?
tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate has a molecular weight of 317.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-2-methyl-1-phenylhept-6-yn-3-yl)carbamate is sourced from PubChem (CID 123595256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).