methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate

C18H18FNO3 — CID 178101861

IUPACmethoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
SMILESC#Cc1c(F)ccc2cc(NC(=O)OCOC)cc(C(C)C)c12
InChIInChI=1S/C18H18FNO3/c1-5-14-16(19)7-6-12-8-13(20-18(21)23-10-22-4)9-15(11(2)3)17(12)14/h1,6-9,11H,10H2,2-4H3,(H,20,21)
InChIKeyJMBJWXQUEAOUTN-UHFFFAOYSA-N
MW315.34 g/mol
LogP4.24
Rot. Bonds4

About methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate

methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate (PubChem CID 178101861) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate.

Molecular Properties

Compound Namemethoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
PubChem CID178101861
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namemethoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate
SMILESC#Cc1c(F)ccc2cc(NC(=O)OCOC)cc(C(C)C)c12
InChIInChI=1S/C18H18FNO3/c1-5-14-16(19)7-6-12-8-13(20-18(21)23-10-22-4)9-15(11(2)3)17(12)14/h1,6-9,11H,10H2,2-4H3,(H,20,21)
InChIKeyJMBJWXQUEAOUTN-UHFFFAOYSA-N
XLogP4.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(6-fluoro-4-propan-2-yl-5-prop-1-ynylnaphthalen-2-yl) N-methylcarbamate
CID 167195694
(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl) N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 176727794
8-ethyl-1-ethynyl-2-fluoro-6-methylnaphthalene
CID 170619043
5-ethynyl-3,6-difluoro-4-methylnaphthalen-2-amine
CID 176919371
N,N-diethyl-4-ethynyl-3-fluorobenzamide
CID 154814888
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
ethyl N-(4-fluoro-3-methoxyphenyl)carbamate
CID 114840894
[4-ethynyl-3-fluoro-5-(methoxymethoxy)quinolin-7-yl] acetate
CID 177203417
ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
ethyl N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 104780921
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
2-methylpropyl N-[3-(2-cyanoacetyl)-4-fluorophenyl]carbamate
CID 134439150

Frequently Asked Questions

What is the IUPAC name of methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate?
The IUPAC name of methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate (CID 178101861) is methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate.
What is the SMILES notation for methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate?
The canonical SMILES for methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate is C#Cc1c(F)ccc2cc(NC(=O)OCOC)cc(C(C)C)c12.
What is the InChIKey of methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate?
The InChIKey is JMBJWXQUEAOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-5-14-16(19)7-6-12-8-13(20-18(21)23-10-22-4)9-15(11(2)3)17(12)14/h1,6-9,11H,10H2,2-4H3,(H,20,21).
What are the key properties of methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate?
methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate has a molecular weight of 315.34 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl N-(5-ethynyl-6-fluoro-4-propan-2-ylnaphthalen-2-yl)carbamate is sourced from PubChem (CID 178101861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).