methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride

C23H35ClFN3O4 — CID 118007664

IUPACmethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1NCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1c1ccc(F)cc1.Cl
InChIInChI=1S/C23H34FN3O4.ClH/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4;/h5-8,17-20,25H,9-14H2,1-4H3,(H,26,29);1H
InChIKeyGSVXHGBUMPFPNL-UHFFFAOYSA-N
MW472.00 g/mol
LogP3.22
Rot. Bonds4

About methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride

methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride (PubChem CID 118007664) has the molecular formula C23H35ClFN3O4 and a molecular weight of 472.00 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride
PubChem CID118007664
Molecular FormulaC23H35ClFN3O4
Molecular Weight472.00 g/mol
Exact Mass471.23
IUPAC Namemethyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride
SMILESCOC(=O)C1NCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1c1ccc(F)cc1.Cl
InChIInChI=1S/C23H34FN3O4.ClH/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4;/h5-8,17-20,25H,9-14H2,1-4H3,(H,26,29);1H
InChIKeyGSVXHGBUMPFPNL-UHFFFAOYSA-N
XLogP3.22
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.00
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride with MolForge

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Related Compounds

3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxycarbonylpiperidin-1-yl]piperidine-2-carboxylic acid
CID 118007669
tert-butyl N-[1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736834
tert-butyl N-[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771206
tert-butyl N-(1-cyclohexylpiperidin-4-yl)carbamate
CID 53255880
[1-[5-(4-fluorophenyl)-6-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]piperidin-3-yl]piperidin-4-yl]carbamic acid
CID 118007632
tert-butyl N-[4-(4-fluorophenyl)piperidin-3-yl]carbamate
CID 122360424
1-O-benzyl 2-O-[2-[4-(ethoxycarbonylamino)phenyl]-2-oxoethyl] 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-1,2-dicarboxylate
CID 122531902
tert-butyl N-[5-(4-fluorophenyl)-1-methylpiperidin-3-yl]carbamate
CID 112544288
tert-butyl N-[(3R)-1-[4-(4-fluorophenyl)-2-hydroxycyclopentyl]piperidin-3-yl]carbamate
CID 156630580
tert-butyl N-[1-(1-tert-butylpiperidin-4-yl)piperidin-4-yl]carbamate
CID 139430473
tert-butyl N-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 21034112
tert-butyl N-[2-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 68534539

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride (CID 118007664) is methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride is COC(=O)C1NCC(N2CCC(NC(=O)OC(C)(C)C)CC2)CC1c1ccc(F)cc1.Cl.
What is the InChIKey of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride?
The InChIKey is GSVXHGBUMPFPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O4.ClH/c1-23(2,3)31-22(29)26-17-9-11-27(12-10-17)18-13-19(15-5-7-16(24)8-6-15)20(25-14-18)21(28)30-4;/h5-8,17-20,25H,9-14H2,1-4H3,(H,26,29);1H.
What are the key properties of methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride?
methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride has a molecular weight of 472.00 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]piperidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 118007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).