prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate

C12H15FN2O2 — CID 89353068

IUPACprop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate
SMILESC=C(C)OC(=O)Nc1ccc([C@H](C)N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-7(2)17-12(16)15-11-5-4-9(8(3)14)6-10(11)13/h4-6,8H,1,14H2,2-3H3,(H,15,16)/t8-/m0/s1
InChIKeyHQIUKXZORKJOHE-QMMMGPOBSA-N
MW238.26 g/mol
LogP2.93
Rot. Bonds3

About prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate

prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate (PubChem CID 89353068) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate
PubChem CID89353068
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Nameprop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate
SMILESC=C(C)OC(=O)Nc1ccc([C@H](C)N)cc1F
InChIInChI=1S/C12H15FN2O2/c1-7(2)17-12(16)15-11-5-4-9(8(3)14)6-10(11)13/h4-6,8H,1,14H2,2-3H3,(H,15,16)/t8-/m0/s1
InChIKeyHQIUKXZORKJOHE-QMMMGPOBSA-N
XLogP2.93
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

prop-1-en-2-yl N-[4-[(1S)-1-(dimethylamino)ethyl]-2-fluorophenyl]carbamate
CID 89353069
N-[4-[(1S)-1,2-diaminoethyl]-2-fluorophenyl]acetamide
CID 66516971
methyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57094728
ethyl 4-[(1S)-1-aminoethyl]-2-fluorobenzoate
CID 139415474
ethyl 2-[(4-chloro-2-fluorophenyl)carbamoyloxy]-3-methylbut-3-enoate
CID 57224086
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
1-(2,4-difluorophenyl)-3-(2-fluoro-4-propan-2-ylphenyl)urea
CID 146780735
prop-1-en-2-yl N-(4-bromo-2-methoxyphenyl)carbamate
CID 89347853
methyl (2R,3S)-3-[4-(2-aminopropanoylamino)-3-fluorophenyl]-2-(propanoylamino)butanoate
CID 155056043
methyl 5-[(1R)-1-aminoethyl]-2-hydroxybenzoate
CID 131104948
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate (CID 89353068) is prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate is C=C(C)OC(=O)Nc1ccc([C@H](C)N)cc1F.
What is the InChIKey of prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate?
The InChIKey is HQIUKXZORKJOHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-7(2)17-12(16)15-11-5-4-9(8(3)14)6-10(11)13/h4-6,8H,1,14H2,2-3H3,(H,15,16)/t8-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate?
prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate has a molecular weight of 238.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 89353068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).