benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride

C53H59Cl2N7O8 — CID 161002655

IUPACbenzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H29N3O4.C19H22N2O2.C7H7ClN2O2.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15,20H2;3-4H,2H2,1H3;1H
InChIKeyKUTZJIXWFJINGJ-UHFFFAOYSA-N
MW993.00 g/mol
LogP9.57
Rot. Bonds12

About benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride

benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride (PubChem CID 161002655) has the molecular formula C53H59Cl2N7O8 and a molecular weight of 993.00 g/mol. Its IUPAC name is benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride
PubChem CID161002655
Molecular FormulaC53H59Cl2N7O8
Molecular Weight993.00 g/mol
Exact Mass991.38
IUPAC Namebenzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride
SMILESCCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H29N3O4.C19H22N2O2.C7H7ClN2O2.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15,20H2;3-4H,2H2,1H3;1H
InChIKeyKUTZJIXWFJINGJ-UHFFFAOYSA-N
XLogP9.57
TPSA189.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.00
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride?
The IUPAC name of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride (CID 161002655) is benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride.
What is the SMILES notation for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride?
The canonical SMILES for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride is CCOC(=O)c1cnc(CC2(c3ccccc3)CCN(C(=O)OCc3ccccc3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.Cl.NC1(c2ccccc2)CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride?
The InChIKey is KUTZJIXWFJINGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4.C19H22N2O2.C7H7ClN2O2.ClH/c1-2-33-25(31)22-18-28-24(29-19-22)17-27(23-11-7-4-8-12-23)13-15-30(16-14-27)26(32)34-20-21-9-5-3-6-10-21;20-19(17-9-5-2-6-10-17)11-13-21(14-12-19)18(22)23-15-16-7-3-1-4-8-16;1-2-12-6(11)5-3-9-7(8)10-4-5;/h3-12,18-19H,2,13-17,20H2,1H3;1-10H,11-15,20H2;3-4H,2H2,1H3;1H.
What are the key properties of benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride?
benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride has a molecular weight of 993.00 g/mol, XLogP of 9.57, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-4-phenylpiperidine-1-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(4-phenyl-1-phenylmethoxycarbonylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;hydrochloride is sourced from PubChem (CID 161002655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).