(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid

C26H24Cl3F5N2O7 — CID 122436886

IUPAC(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H24Cl3F5N2O7/c1-24(2,3)42-22(39)35-11-14(36(23(40)43-26(27,28)29)41-12-13-7-5-4-6-8-13)9-10-25(35,21(37)38)15-16(30)18(32)20(34)19(33)17(15)31/h4-8,14H,9-12H2,1-3H3,(H,37,38)/t14-,25+/m1/s1
InChIKeyDKEDMSZQYZSEFR-PWECECGKSA-N
MW677.83 g/mol
LogP6.96
Rot. Bonds6

About (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid

(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (PubChem CID 122436886) has the molecular formula C26H24Cl3F5N2O7 and a molecular weight of 677.83 g/mol. Its IUPAC name is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
PubChem CID122436886
Molecular FormulaC26H24Cl3F5N2O7
Molecular Weight677.83 g/mol
Exact Mass676.06
IUPAC Name(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H24Cl3F5N2O7/c1-24(2,3)42-22(39)35-11-14(36(23(40)43-26(27,28)29)41-12-13-7-5-4-6-8-13)9-10-25(35,21(37)38)15-16(30)18(32)20(34)19(33)17(15)31/h4-8,14H,9-12H2,1-3H3,(H,37,38)/t14-,25+/m1/s1
InChIKeyDKEDMSZQYZSEFR-PWECECGKSA-N
XLogP6.96
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid (CID 122436886) is (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](N(OCc2ccccc2)C(=O)OC(Cl)(Cl)Cl)CC[C@@]1(C(=O)O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
The InChIKey is DKEDMSZQYZSEFR-PWECECGKSA-N. The full InChI is InChI=1S/C26H24Cl3F5N2O7/c1-24(2,3)42-22(39)35-11-14(36(23(40)43-26(27,28)29)41-12-13-7-5-4-6-8-13)9-10-25(35,21(37)38)15-16(30)18(32)20(34)19(33)17(15)31/h4-8,14H,9-12H2,1-3H3,(H,37,38)/t14-,25+/m1/s1.
What are the key properties of (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid?
(2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid has a molecular weight of 677.83 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2,3,4,5,6-pentafluorophenyl)-5-[phenylmethoxy(trichloromethoxycarbonyl)amino]piperidine-2-carboxylic acid is sourced from PubChem (CID 122436886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).