tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate

C22H31Cl2FN2O4 — CID 156723247

IUPACtert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)Oc1cc(Cl)c(Cl)c(F)c1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31Cl2FN2O4/c1-6-26(7-2)20(28)30-17-13-16(23)18(24)19(25)15(17)12-14-8-10-27(11-9-14)21(29)31-22(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyRXKMVSNFYMJKAW-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.16
Rot. Bonds5

About tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate (PubChem CID 156723247) has the molecular formula C22H31Cl2FN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate
PubChem CID156723247
Molecular FormulaC22H31Cl2FN2O4
Molecular Weight477.40 g/mol
Exact Mass476.16
IUPAC Nametert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate
SMILESCCN(CC)C(=O)Oc1cc(Cl)c(Cl)c(F)c1CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31Cl2FN2O4/c1-6-26(7-2)20(28)30-17-13-16(23)18(24)19(25)15(17)12-14-8-10-27(11-9-14)21(29)31-22(3,4)5/h13-14H,6-12H2,1-5H3
InChIKeyRXKMVSNFYMJKAW-UHFFFAOYSA-N
XLogP6.16
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[(6-chloro-3-fluoro-4-methyl-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 166678132
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
5-chloro-4-iodo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 172648588
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
1-O-tert-butyl 4-O-(2,3,4,5-tetrafluorophenyl) piperidine-1,4-dicarboxylate
CID 87996475
tert-butyl 4-[(4-bromo-2,6-difluoro-N-methylanilino)methyl]piperidine-1-carboxylate
CID 142746953

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate (CID 156723247) is tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate is CCN(CC)C(=O)Oc1cc(Cl)c(Cl)c(F)c1CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate?
The InChIKey is RXKMVSNFYMJKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2FN2O4/c1-6-26(7-2)20(28)30-17-13-16(23)18(24)19(25)15(17)12-14-8-10-27(11-9-14)21(29)31-22(3,4)5/h13-14H,6-12H2,1-5H3.
What are the key properties of tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate has a molecular weight of 477.40 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,4-dichloro-6-(diethylcarbamoyloxy)-2-fluorophenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 156723247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).