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

C21H32N2O5S — CID 118387901

IUPACtert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C21H32N2O5S/c1-21(2,3)28-20(24)23-9-7-15(8-10-23)19-11-16(19)13-27-14-17-5-6-18(12-22-17)29(4,25)26/h5-6,12,15-16,19H,7-11,13-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyQULJJPQFHKABRR-VQIMIIECSA-N
MW424.56 g/mol
LogP3.28
Rot. Bonds6

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

tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 118387901) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID118387901
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nametert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(S(C)(=O)=O)cn2)CC1
InChIInChI=1S/C21H32N2O5S/c1-21(2,3)28-20(24)23-9-7-15(8-10-23)19-11-16(19)13-27-14-17-5-6-18(12-22-17)29(4,25)26/h5-6,12,15-16,19H,7-11,13-14H2,1-4H3/t16-,19-/m1/s1
InChIKeyQULJJPQFHKABRR-VQIMIIECSA-N
XLogP3.28
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[(1R,2S)-2-[(5-bromo-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 118387877
5-methylsulfonyl-2-[[(1S,2R)-2-piperidin-4-ylcyclopropyl]methoxymethyl]pyridine;hydrochloride
CID 118271996
tert-butyl 4-[2-(phenylmethoxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128527
2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 71135262
4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
CID 118387900
tert-butyl 4-[6-[(4-methylsulfonylphenoxy)methyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 123275895
tert-butyl 4-[(1R,2R)-2-[(2-fluoro-4-methylsulfanylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 71140751
tert-butyl 4-[2-[(4-bromo-3-fluorophenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
CID 78012886
tert-butyl 4-[2-(hydroxymethyl)cyclopropyl]piperidine-1-carboxylate
CID 58128555
tert-butyl 4-[6-[2-(4-methylsulfonylphenyl)ethyl]-3-pyridinyl]piperidine-1-carboxylate
CID 123559658
tert-butyl 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
CID 67449879
tert-butyl 4-[(1R,2R)-2-(iodomethyl)cyclopropyl]piperidine-1-carboxylate
CID 86717780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 118387901) is tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC([C@H]2C[C@@H]2COCc2ccc(S(C)(=O)=O)cn2)CC1.
What is the InChIKey of tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is QULJJPQFHKABRR-VQIMIIECSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-21(2,3)28-20(24)23-9-7-15(8-10-23)19-11-16(19)13-27-14-17-5-6-18(12-22-17)29(4,25)26/h5-6,12,15-16,19H,7-11,13-14H2,1-4H3/t16-,19-/m1/s1.
What are the key properties of tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 424.56 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R,2S)-2-[(5-methylsulfonyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 118387901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).