trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid

C14H16FNO4 — CID 10707942

IUPACtrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc(F)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H16FNO4/c15-9-3-1-2-8(6-9)4-5-14(16,13(19)20)11-7-10(11)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)/t10-,11-,14?/m0/s1
InChIKeyUWRZDGAVIONOAR-RFMBEDMFSA-N
MW281.28 g/mol
LogP1.26
Rot. Bonds6

About trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid (PubChem CID 10707942) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid
PubChem CID10707942
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Nametrans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid
SMILESNC(CCc1cccc(F)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C14H16FNO4/c15-9-3-1-2-8(6-9)4-5-14(16,13(19)20)11-7-10(11)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)/t10-,11-,14?/m0/s1
InChIKeyUWRZDGAVIONOAR-RFMBEDMFSA-N
XLogP1.26
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(1S)-1-amino-1-carboxy-3-(3-methoxyphenyl)propyl]cyclopropane-1-carboxylic acid
CID 90661612
trans-(1S,2S)-2-(1-amino-1-carboxy-2-phenylethyl)cyclopropane-1-carboxylic acid
CID 10705747
2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-[[2-(3-fluorophenyl)ethyl-methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115221720
trans-(1R,2S)-2-[[[2-(3-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 154807680
(3S)-1-[4-[2-(3-fluorophenyl)ethyl]phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 68614672
trans-ethyl (1S,2S)-2-[3-(3-fluorophenyl)propanoyl]cyclopropane-1-carboxylate
CID 10635327
2-amino-6-(3-fluorophenyl)-2,4-dimethylhexanoic acid
CID 151774149
2-[(3-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 82389065
[(1S,2R)-2-aminocyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 69165945
2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020336
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid (CID 10707942) is trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid is NC(CCc1cccc(F)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWRZDGAVIONOAR-RFMBEDMFSA-N. The full InChI is InChI=1S/C14H16FNO4/c15-9-3-1-2-8(6-9)4-5-14(16,13(19)20)11-7-10(11)12(17)18/h1-3,6,10-11H,4-5,7,16H2,(H,17,18)(H,19,20)/t10-,11-,14?/m0/s1.
What are the key properties of trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[1-amino-1-carboxy-3-(3-fluorophenyl)propyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 10707942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).