2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate

C13H14FN3O3 — CID 83203785

IUPAC2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCOC(N)=O
InChIInChI=1S/C13H14FN3O3/c14-10-4-3-9(2-1-5-15)11(8-10)12(18)17-6-7-20-13(16)19/h3-4,8H,5-7,15H2,(H2,16,19)(H,17,18)
InChIKeyPVCZXHDJAALRQN-UHFFFAOYSA-N
MW279.27 g/mol
LogP-0.04
Rot. Bonds4

About 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate

2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate (PubChem CID 83203785) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
PubChem CID83203785
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate
SMILESNCC#Cc1ccc(F)cc1C(=O)NCCOC(N)=O
InChIInChI=1S/C13H14FN3O3/c14-10-4-3-9(2-1-5-15)11(8-10)12(18)17-6-7-20-13(16)19/h3-4,8H,5-7,15H2,(H2,16,19)(H,17,18)
InChIKeyPVCZXHDJAALRQN-UHFFFAOYSA-N
XLogP-0.04
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-2-oxoethoxy)ethyl]-2-(3-aminoprop-1-ynyl)-5-fluorobenzamide
CID 106240734
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-fluorobenzamide
CID 83114793
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822004
2-(3-aminoprop-1-ynyl)-N-(cyclopentylmethyl)-5-fluorobenzamide
CID 60822341
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-4-fluorobenzamide
CID 60822238
2-[[3-(3-aminoprop-1-ynyl)pyridine-4-carbonyl]amino]ethyl carbamate
CID 83203212
2-(3-aminoprop-1-ynyl)-5-fluoro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106406953
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzamide
CID 54922265
2-(3-aminoprop-1-ynyl)-5-fluoro-N-(2-methoxyethyl)-N-methylbenzamide
CID 61428101
2-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-5-methylbenzamide
CID 83114640
2-(3-aminoprop-1-ynyl)-5-fluoro-N-piperidin-1-ylbenzamide
CID 83022965
2-(3-aminoprop-1-ynyl)-4-fluoro-N-(2-methylsulfanylethyl)benzamide
CID 63958382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate?
The IUPAC name of 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate (CID 83203785) is 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate is NCC#Cc1ccc(F)cc1C(=O)NCCOC(N)=O.
What is the InChIKey of 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate?
The InChIKey is PVCZXHDJAALRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c14-10-4-3-9(2-1-5-15)11(8-10)12(18)17-6-7-20-13(16)19/h3-4,8H,5-7,15H2,(H2,16,19)(H,17,18).
What are the key properties of 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate?
2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate has a molecular weight of 279.27 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminoprop-1-ynyl)-5-fluorobenzoyl]amino]ethyl carbamate is sourced from PubChem (CID 83203785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).