[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate

C22H27FN2O3 — CID 21021910

IUPAC[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3/t17-/m1/s1
InChIKeyXHCLISZIQBVVBQ-QGZVFWFLSA-N
MW386.47 g/mol
LogP3.77
Rot. Bonds7

About [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate

[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate (PubChem CID 21021910) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
PubChem CID21021910
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F
InChIInChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3/t17-/m1/s1
InChIKeyXHCLISZIQBVVBQ-QGZVFWFLSA-N
XLogP3.77
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-Phenyl-propyl)-piperazine-1-carboxylic acid 2-(4-ethoxy-phenyl)-ethyl ester
CID 11047568
6-Morpholinohexylcarbamic Acid Biphenyl-3-yl Ester
CID 24881807
Ethyl 4-[3-[4-(4-methoxyphenyl)phenoxy]propyl]piperazine-1-carboxylate
CID 44335350
Ethyl 4-[3-[4-[4-(trifluoromethoxy)phenyl]phenoxy]propyl]piperazine-1-carboxylate
CID 44335407
N-[4-[2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]cyclohexyl]acetamide
CID 70689874
(2R,6S)-2,6-bis[2-(2-fluoro-5-methoxyphenyl)ethyl]piperidine
CID 76318463
2-[[(1S,2R)-2-[4-[(4-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67447066
2-[[(1S,2R)-2-[4-[(3-fluorophenyl)methoxy]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67449223
US11440884, Example 7a
CID 137520439
US11440884, Example 7b
CID 137520756
US11440884, Example 9a
CID 137520973
US11440884, Example 9b
CID 137520992

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The IUPAC name of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate (CID 21021910) is [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate is C[C@@H]1CNCCN1C(=O)OCc1cc(OCCCc2ccccc2)ccc1F.
What is the InChIKey of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
The InChIKey is XHCLISZIQBVVBQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-17-15-24-11-12-25(17)22(26)28-16-19-14-20(9-10-21(19)23)27-13-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,14,17,24H,5,8,11-13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate?
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 21021910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).