3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid

C20H30FN3O3 — CID 72861416

IUPAC3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid
SMILESCN(CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1)Cc1ccccc1F
InChIInChI=1S/C20H30FN3O3/c1-22(2)18-10-11-24(13-16(18)8-9-20(26)27)19(25)14-23(3)12-15-6-4-5-7-17(15)21/h4-7,16,18H,8-14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyMQDHQRMPPWXYTE-AEFFLSMTSA-N
MW379.48 g/mol
LogP1.90
Rot. Bonds8

About 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid (PubChem CID 72861416) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid
PubChem CID72861416
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC Name3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid
SMILESCN(CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1)Cc1ccccc1F
InChIInChI=1S/C20H30FN3O3/c1-22(2)18-10-11-24(13-16(18)8-9-20(26)27)19(25)14-23(3)12-15-6-4-5-7-17(15)21/h4-7,16,18H,8-14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1
InChIKeyMQDHQRMPPWXYTE-AEFFLSMTSA-N
XLogP1.90
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid (CID 72861416) is 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid is CN(CC(=O)N1CC[C@H](N(C)C)[C@H](CCC(=O)O)C1)Cc1ccccc1F.
What is the InChIKey of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid?
The InChIKey is MQDHQRMPPWXYTE-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-22(2)18-10-11-24(13-16(18)8-9-20(26)27)19(25)14-23(3)12-15-6-4-5-7-17(15)21/h4-7,16,18H,8-14H2,1-3H3,(H,26,27)/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid has a molecular weight of 379.48 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-(dimethylamino)-1-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72861416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).