(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate

C19H26Cl2N2O4 — CID 86722673

IUPAC(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-17(24)22-11-13-4-6-23(7-5-13)18(25)26-12-14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,24)
InChIKeyWBWLDCMWWAXPMB-UHFFFAOYSA-N
MW417.33 g/mol
LogP4.87
Rot. Bonds4

About (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate

(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate (PubChem CID 86722673) has the molecular formula C19H26Cl2N2O4 and a molecular weight of 417.33 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
PubChem CID86722673
Molecular FormulaC19H26Cl2N2O4
Molecular Weight417.33 g/mol
Exact Mass416.13
IUPAC Name(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-17(24)22-11-13-4-6-23(7-5-13)18(25)26-12-14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,24)
InChIKeyWBWLDCMWWAXPMB-UHFFFAOYSA-N
XLogP4.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.33
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dichlorophenyl)methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 86722683
(3,5-dichlorophenyl)methyl 4-aminopiperidine-1-carboxylate;hydrochloride
CID 86722638
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 170984745
(3,5-dichlorophenyl)methyl (3R)-3-(methylamino)pyrrolidine-1-carboxylate
CID 155931753
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023

Frequently Asked Questions

What is the IUPAC name of (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate (CID 86722673) is (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)NCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is WBWLDCMWWAXPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O4/c1-19(2,3)27-17(24)22-11-13-4-6-23(7-5-13)18(25)26-12-14-8-15(20)10-16(21)9-14/h8-10,13H,4-7,11-12H2,1-3H3,(H,22,24).
What are the key properties of (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate?
(3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 417.33 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86722673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).