benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

C26H31F3N2O4 — CID 59009390

IUPACbenzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-26(2,3)35-24(32)30-23(14-19-13-21(28)22(29)15-20(19)27)18-9-11-31(12-10-18)25(33)34-16-17-7-5-4-6-8-17/h4-8,13,15,18,23H,9-12,14,16H2,1-3H3,(H,30,32)/t23-/m1/s1
InChIKeyDRJLYRPLMHXLPW-HSZRJFAPSA-N
MW492.54 g/mol
LogP5.59
Rot. Bonds6

About benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate

benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 59009390) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
PubChem CID59009390
Molecular FormulaC26H31F3N2O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Namebenzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H31F3N2O4/c1-26(2,3)35-24(32)30-23(14-19-13-21(28)22(29)15-20(19)27)18-9-11-31(12-10-18)25(33)34-16-17-7-5-4-6-8-17/h4-8,13,15,18,23H,9-12,14,16H2,1-3H3,(H,30,32)/t23-/m1/s1
InChIKeyDRJLYRPLMHXLPW-HSZRJFAPSA-N
XLogP5.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
CID 66940158
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl-oxido-[[(1R)-1-(1-phenylmethoxycarbonylpiperidin-4-yl)-2-(2,3,4-trifluorophenyl)ethyl]amino]sulfanium
CID 173144955
benzyl 4-[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 54139954
benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25140694
benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159581380

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate (CID 59009390) is benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is DRJLYRPLMHXLPW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-26(2,3)35-24(32)30-23(14-19-13-21(28)22(29)15-20(19)27)18-9-11-31(12-10-18)25(33)34-16-17-7-5-4-6-8-17/h4-8,13,15,18,23H,9-12,14,16H2,1-3H3,(H,30,32)/t23-/m1/s1.
What are the key properties of benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate?
benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 59009390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).