tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate

C19H30N2O5S — CID 97168220

IUPACtert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CS(=O)(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O5S/c1-19(2,3)26-18(22)20(4)16-7-6-12-21(13-16)27(23,24)14-15-8-10-17(25-5)11-9-15/h8-11,16H,6-7,12-14H2,1-5H3/t16-/m1/s1
InChIKeyBQQKFNDBZVEALS-MRXNPFEDSA-N
MW398.53 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate (PubChem CID 97168220) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
PubChem CID97168220
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Nametert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
SMILESCOc1ccc(CS(=O)(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O5S/c1-19(2,3)26-18(22)20(4)16-7-6-12-21(13-16)27(23,24)14-15-8-10-17(25-5)11-9-15/h8-11,16H,6-7,12-14H2,1-5H3/t16-/m1/s1
InChIKeyBQQKFNDBZVEALS-MRXNPFEDSA-N
XLogP2.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(3R)-1-[(4-cyanophenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate
CID 97166989
tert-butyl N-methyl-N-(1-methylsulfonylpiperidin-3-yl)carbamate
CID 154068887
tert-butyl N-methyl-N-(1-thiophen-2-ylsulfonylpiperidin-3-yl)carbamate
CID 71647043
tert-butyl N-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-3-yl]-N-methylcarbamate
CID 75419194
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 97176433
tert-butyl N-[1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71634480
tert-butyl (3S)-3-[(4-methoxyphenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97168234
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl N-[[1-[(3-fluorophenyl)methylsulfonyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 56586751
2-[(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]acetic acid
CID 66566410
tert-butyl N-[(3S)-1-[(6-methoxy-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]-N-methylcarbamate
CID 99800104
tert-butyl N-methyl-N-[(3S)-1-[(1S)-1-(1H-pyrrol-2-yl)ethyl]piperidin-3-yl]carbamate
CID 97175579

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate (CID 97168220) is tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate is COc1ccc(CS(=O)(=O)N2CCC[C@@H](N(C)C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
The InChIKey is BQQKFNDBZVEALS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-19(2,3)26-18(22)20(4)16-7-6-12-21(13-16)27(23,24)14-15-8-10-17(25-5)11-9-15/h8-11,16H,6-7,12-14H2,1-5H3/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate has a molecular weight of 398.53 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-methoxyphenyl)methylsulfonyl]piperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 97168220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).