tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

C27H32N2O5S — CID 139787611

IUPACtert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(S(C)(=O)=O)nc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C27H32N2O5S/c1-27(2,3)34-26(30)29-14-13-23(22-11-12-25(28-16-22)35(4,31)32)24(17-29)33-18-19-9-10-20-7-5-6-8-21(20)15-19/h5-12,15-16,23-24H,13-14,17-18H2,1-4H3
InChIKeyBKXZQMRJDIGVGY-UHFFFAOYSA-N
MW496.63 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate

tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (PubChem CID 139787611) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
PubChem CID139787611
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Nametert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(S(C)(=O)=O)nc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C27H32N2O5S/c1-27(2,3)34-26(30)29-14-13-23(22-11-12-25(28-16-22)35(4,31)32)24(17-29)33-18-19-9-10-20-7-5-6-8-21(20)15-19/h5-12,15-16,23-24H,13-14,17-18H2,1-4H3
InChIKeyBKXZQMRJDIGVGY-UHFFFAOYSA-N
XLogP4.95
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(furan-3-yl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 69224292
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
tert-butyl 4-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54275954
tert-butyl 4-[4-[2-(4-methoxybenzoyl)oxyethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 86604407
tert-butyl 4-[4-[2-(furan-3-carbonyloxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22126969
tert-butyl 4-[3-(3-ethoxycarbonylphenyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 67542665
benzoyl chloride;tert-butyl 4-[4-(3-benzoyloxypropyl)phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 159062385
tert-butyl (3R,4R)-4-[4-(3-hydroxypropoxy)phenyl]-3-(quinolin-7-ylmethoxy)piperidine-1-carboxylate
CID 57265518
tert-butyl 4-[4-[2-(3-methoxybenzoyl)oxyethyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 54301673
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 86604453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate (CID 139787611) is tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(S(C)(=O)=O)nc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
The InChIKey is BKXZQMRJDIGVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-27(2,3)34-26(30)29-14-13-23(22-11-12-25(28-16-22)35(4,31)32)24(17-29)33-18-19-9-10-20-7-5-6-8-21(20)15-19/h5-12,15-16,23-24H,13-14,17-18H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate?
tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate has a molecular weight of 496.63 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methylsulfonyl-3-pyridinyl)-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 139787611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).