prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C16H18FNO4 — CID 46703414

IUPACprop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC#CCOC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-5-10-21-14(19)13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,20)/t13-/m1/s1
InChIKeyZGOMVLYMCWXKHF-CYBMUJFWSA-N
MW307.32 g/mol
LogP2.57
Rot. Bonds4

About prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 46703414) has the molecular formula C16H18FNO4 and a molecular weight of 307.32 g/mol. Its IUPAC name is prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Nameprop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID46703414
Molecular FormulaC16H18FNO4
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Nameprop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESC#CCOC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4/c1-5-10-21-14(19)13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,20)/t13-/m1/s1
InChIKeyZGOMVLYMCWXKHF-CYBMUJFWSA-N
XLogP2.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[di(propan-2-yl)amino]-1-(4-fluorophenyl)-2-oxoethyl]carbamate
CID 22959070
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[3-diazo-1-(4-fluorophenyl)-2-oxopropyl]carbamate
CID 57315180
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[2-(4-fluorophenyl)pent-4-ynoyl]carbamate
CID 87066473
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
tert-butyl N-[2-acetyl-1-(4-fluorophenyl)-3-oxobutyl]carbamate
CID 58900587
tert-butyl N-[(R)-(4-fluorophenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]carbamate
CID 154719648
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 46703414) is prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is C#CCOC(=O)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is ZGOMVLYMCWXKHF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18FNO4/c1-5-10-21-14(19)13(11-6-8-12(17)9-7-11)18-15(20)22-16(2,3)4/h1,6-9,13H,10H2,2-4H3,(H,18,20)/t13-/m1/s1.
What are the key properties of prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 307.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 46703414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).