4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid

C21H31N3O5 — CID 174208820

IUPAC4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C21H31N3O5/c25-20(26)23-14-12-22(13-15-23)9-4-16-28-19-7-10-24(11-8-19)21(27)29-17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,25,26)
InChIKeyFLFCTORUCOYPIT-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.49
Rot. Bonds7

About 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid

4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid (PubChem CID 174208820) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
PubChem CID174208820
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Name4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C21H31N3O5/c25-20(26)23-14-12-22(13-15-23)9-4-16-28-19-7-10-24(11-8-19)21(27)29-17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,25,26)
InChIKeyFLFCTORUCOYPIT-UHFFFAOYSA-N
XLogP2.49
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[2-(oxan-2-yloxy)ethoxy]piperidine-1-carboxylate
CID 58495700
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid (CID 174208820) is 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CCCOC2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid?
The InChIKey is FLFCTORUCOYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c25-20(26)23-14-12-22(13-15-23)9-4-16-28-19-7-10-24(11-8-19)21(27)29-17-18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2,(H,25,26).
What are the key properties of 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid?
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid has a molecular weight of 405.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174208820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).