tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

C20H29BrN2O3 — CID 118387877

IUPACtert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(Br)cn2)CC1
InChIInChI=1S/C20H29BrN2O3/c1-20(2,3)26-19(24)23-8-6-14(7-9-23)18-10-15(18)12-25-13-17-5-4-16(21)11-22-17/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyIRPKMGGDOKADSR-CRAIPNDOSA-N
MW425.37 g/mol
LogP4.64
Rot. Bonds5

About tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 118387877) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID118387877
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Nametert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(Br)cn2)CC1
InChIInChI=1S/C20H29BrN2O3/c1-20(2,3)26-19(24)23-8-6-14(7-9-23)18-10-15(18)12-25-13-17-5-4-16(21)11-22-17/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3/t15-,18-/m1/s1
InChIKeyIRPKMGGDOKADSR-CRAIPNDOSA-N
XLogP4.64
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387901
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 78012886
4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
CID 118387900
tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 71140751
tert-butyl 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
CID 86717780
tert-butyl 4-[(1R,2R)-2-formylcyclopropyl]piperidine-1-carboxylate;tert-butyl 4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 165067970
tert-butyl (3S)-3-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
CID 124704146
tert-butyl 4-[(2S)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]cyclopropyl]piperidine-1-carboxylate
CID 67962174
tert-butyl 4-[[5-(4-bromophenyl)-1,2-oxazol-3-yl]methoxymethyl]piperidine-1-carboxylate
CID 53397367
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 118387877) is tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(Br)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is IRPKMGGDOKADSR-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-20(2,3)26-19(24)23-8-6-14(7-9-23)18-10-15(18)12-25-13-17-5-4-16(21)11-22-17/h4-5,11,14-15,18H,6-10,12-13H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 425.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 118387877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).