methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate

C14H17NO2 — CID 139471015

IUPACmethyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
SMILESC#CCC[C@@H](Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C14H17NO2/c1-3-4-10-13(15-14(16)17-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,15,16)/t13-/m0/s1
InChIKeyHXCIIWOYQDKKRS-ZDUSSCGKSA-N
MW231.30 g/mol
LogP2.37
Rot. Bonds5

About methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate

methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate (PubChem CID 139471015) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
PubChem CID139471015
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Namemethyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
SMILESC#CCC[C@@H](Cc1ccccc1)NC(=O)OC
InChIInChI=1S/C14H17NO2/c1-3-4-10-13(15-14(16)17-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,15,16)/t13-/m0/s1
InChIKeyHXCIIWOYQDKKRS-ZDUSSCGKSA-N
XLogP2.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
methyl N-[(2S)-4-oxo-1-phenylpentan-2-yl]carbamate
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methyl N-(4-oxo-1-phenylhex-5-en-2-yl)carbamate
CID 90853214
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
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tert-butyl N-(1,6-diphenylhexan-2-yl)carbamate
CID 57094161
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
methyl N-(1-methoxy-2-phenylethyl)carbamate
CID 11085058
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
5-phenyl-4-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 122027336
methyl (2S)-2-(pent-4-ynoylamino)-3-phenylpropanoate
CID 101205649

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate (CID 139471015) is methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate is C#CCC[C@@H](Cc1ccccc1)NC(=O)OC.
What is the InChIKey of methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate?
The InChIKey is HXCIIWOYQDKKRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-4-10-13(15-14(16)17-2)11-12-8-6-5-7-9-12/h1,5-9,13H,4,10-11H2,2H3,(H,15,16)/t13-/m0/s1.
What are the key properties of methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate?
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate has a molecular weight of 231.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate is sourced from PubChem (CID 139471015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).