4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid

C14H18FN3O3 — CID 137480637

IUPAC4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESN[C@@H]1COc2cc(N3CCN(C(=O)O)CC3)cc(F)c2C1
InChIInChI=1S/C14H18FN3O3/c15-12-6-10(7-13-11(12)5-9(16)8-21-13)17-1-3-18(4-2-17)14(19)20/h6-7,9H,1-5,8,16H2,(H,19,20)/t9-/m0/s1
InChIKeyZFGMNXKAYCDVLY-VIFPVBQESA-N
MW295.31 g/mol
LogP0.89
Rot. Bonds1

About 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid

4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid (PubChem CID 137480637) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
PubChem CID137480637
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESN[C@@H]1COc2cc(N3CCN(C(=O)O)CC3)cc(F)c2C1
InChIInChI=1S/C14H18FN3O3/c15-12-6-10(7-13-11(12)5-9(16)8-21-13)17-1-3-18(4-2-17)14(19)20/h6-7,9H,1-5,8,16H2,(H,19,20)/t9-/m0/s1
InChIKeyZFGMNXKAYCDVLY-VIFPVBQESA-N
XLogP0.89
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4-(3-amino-8-bromo-5-fluoro-3,4-dihydro-2H-chromen-7-yl)piperazine-1-carboxylate
CID 175123483
tert-butyl 4-(6-amino-4-fluoro-5,6,7,8-tetrahydronaphthalen-2-yl)piperazine-1-carboxylate
CID 142528304
4-[(3R)-3-amino-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid
CID 146349530
4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
CID 68776024
4-(4-methylsulfanylphenyl)piperazine-1-carboxylic acid
CID 69368376
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
(3R)-3-amino-4-fluoro-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 55271064
4-(7-amino-4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxylic acid
CID 18622508
4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
CID 130302997
3,4-dihydro-2H-chromen-3-yl-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 22578090
4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 146349741
4-[2-fluoro-4-[[(3R)-oxolan-3-yl]carbamoyl]phenyl]piperazine-1-carboxylic acid
CID 175819039

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid (CID 137480637) is 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid is N[C@@H]1COc2cc(N3CCN(C(=O)O)CC3)cc(F)c2C1.
What is the InChIKey of 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The InChIKey is ZFGMNXKAYCDVLY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18FN3O3/c15-12-6-10(7-13-11(12)5-9(16)8-21-13)17-1-3-18(4-2-17)14(19)20/h6-7,9H,1-5,8,16H2,(H,19,20)/t9-/m0/s1.
What are the key properties of 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-amino-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137480637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).