tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate

C27H33F2N3O6 — CID 139215223

IUPACtert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](CO)c2ccccc2)c(F)cc1F
InChIInChI=1S/C27H33F2N3O6/c1-27(2,3)38-26(36)31-12-10-18(11-13-31)32(23(16-33)17-8-6-5-7-9-17)25(35)30-22-14-19(24(34)37-4)20(28)15-21(22)29/h5-9,14-15,18,23,33H,10-13,16H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyOFMPPCSXJJCLFV-QHCPKHFHSA-N
MW533.57 g/mol
LogP4.72
Rot. Bonds6

About tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate (PubChem CID 139215223) has the molecular formula C27H33F2N3O6 and a molecular weight of 533.57 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate
PubChem CID139215223
Molecular FormulaC27H33F2N3O6
Molecular Weight533.57 g/mol
Exact Mass533.23
IUPAC Nametert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)c1cc(NC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](CO)c2ccccc2)c(F)cc1F
InChIInChI=1S/C27H33F2N3O6/c1-27(2,3)38-26(36)31-12-10-18(11-13-31)32(23(16-33)17-8-6-5-7-9-17)25(35)30-22-14-19(24(34)37-4)20(28)15-21(22)29/h5-9,14-15,18,23,33H,10-13,16H2,1-4H3,(H,30,35)/t23-/m0/s1
InChIKeyOFMPPCSXJJCLFV-QHCPKHFHSA-N
XLogP4.72
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate (CID 139215223) is tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate is COC(=O)c1cc(NC(=O)N(C2CCN(C(=O)OC(C)(C)C)CC2)[C@@H](CO)c2ccccc2)c(F)cc1F.
What is the InChIKey of tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate?
The InChIKey is OFMPPCSXJJCLFV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H33F2N3O6/c1-27(2,3)38-26(36)31-12-10-18(11-13-31)32(23(16-33)17-8-6-5-7-9-17)25(35)30-22-14-19(24(34)37-4)20(28)15-21(22)29/h5-9,14-15,18,23,33H,10-13,16H2,1-4H3,(H,30,35)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate has a molecular weight of 533.57 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoyl-[(1R)-2-hydroxy-1-phenylethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 139215223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).