tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

C21H30ClFN2O5 — CID 59201486

IUPACtert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClFN2O5/c1-21(2,3)30-20(27)25-8-5-6-14(13-25)18(29-9-7-24-19(26)28-4)15-10-16(22)12-17(23)11-15/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,26)/t14-,18-/m1/s1
InChIKeyXKAHDQADTVHISS-RDTXWAMCSA-N
MW444.93 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (PubChem CID 59201486) has the molecular formula C21H30ClFN2O5 and a molecular weight of 444.93 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
PubChem CID59201486
Molecular FormulaC21H30ClFN2O5
Molecular Weight444.93 g/mol
Exact Mass444.18
IUPAC Nametert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
SMILESCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H30ClFN2O5/c1-21(2,3)30-20(27)25-8-5-6-14(13-25)18(29-9-7-24-19(26)28-4)15-10-16(22)12-17(23)11-15/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,26)/t14-,18-/m1/s1
InChIKeyXKAHDQADTVHISS-RDTXWAMCSA-N
XLogP4.54
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Vtp-27999
CID 16126898
Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate
CID 53497561
methyl 2-((R)-((R)-1-((S)-1-amino-3-cyclohexylpropan-2-ylcarbamoyl)piperidin-3-yl)(3-chlorophenyl)methoxy)ethylcarbamate
CID 16717887
methyl 2-((R)-(3-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717938
methyl 2-((R)-(3-chloro-5-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717939
methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46191161
methyl 2-((R)-(5-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46224857
methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(ethylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46224925
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(1S,2R)-1-cyclohexyl-1-hydroxy-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 59201574
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46861797
Methyl 2-((r)-(3-chlorophenyl)((r)-1-((s)-1-(methylamino)-3-((s)-tetrahydro-2h-pyran-3-yl)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 58017410
[(2S)-1-[[(3R)-3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carbonyl]amino]-3-[(3R)-oxan-3-yl]propan-2-yl]-methylazanium
CID 72200382

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate (CID 59201486) is tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is COC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
The InChIKey is XKAHDQADTVHISS-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H30ClFN2O5/c1-21(2,3)30-20(27)25-8-5-6-14(13-25)18(29-9-7-24-19(26)28-4)15-10-16(22)12-17(23)11-15/h10-12,14,18H,5-9,13H2,1-4H3,(H,24,26)/t14-,18-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate has a molecular weight of 444.93 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).