tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate

C18H28N2O4S — CID 97176433

IUPACtert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-11-5-6-16(12-20)19-17(21)24-18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,19,21)/t16-/m1/s1
InChIKeyBYEGCGSHFWSPIW-MRXNPFEDSA-N
MW368.50 g/mol
LogP2.81
Rot. Bonds4

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

tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate (PubChem CID 97176433) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
PubChem CID97176433
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate
SMILESCc1ccc(CS(=O)(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C18H28N2O4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-11-5-6-16(12-20)19-17(21)24-18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,19,21)/t16-/m1/s1
InChIKeyBYEGCGSHFWSPIW-MRXNPFEDSA-N
XLogP2.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate (CID 97176433) is tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate is Cc1ccc(CS(=O)(=O)N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate?
The InChIKey is BYEGCGSHFWSPIW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-7-9-15(10-8-14)13-25(22,23)20-11-5-6-16(12-20)19-17(21)24-18(2,3)4/h7-10,16H,5-6,11-13H2,1-4H3,(H,19,21)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate has a molecular weight of 368.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(4-methylphenyl)methylsulfonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 97176433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).