tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate

C14H22N2O4S — CID 59278290

IUPACtert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-6-11(16-13(17)20-14(2,3)4)10-7-8-15-12(9-10)21(5,18)19/h7-9,11H,6H2,1-5H3,(H,16,17)/t11-/m0/s1
InChIKeyJGKRWIHJWHLIBE-NSHDSACASA-N
MW314.41 g/mol
LogP2.46
Rot. Bonds4

About tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate

tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate (PubChem CID 59278290) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
PubChem CID59278290
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Nametert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1ccnc(S(C)(=O)=O)c1
InChIInChI=1S/C14H22N2O4S/c1-6-11(16-13(17)20-14(2,3)4)10-7-8-15-12(9-10)21(5,18)19/h7-9,11H,6H2,1-5H3,(H,16,17)/t11-/m0/s1
InChIKeyJGKRWIHJWHLIBE-NSHDSACASA-N
XLogP2.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(3,5-difluorophenyl)propyl]carbamate
CID 123415013
tert-butyl N-[(1S)-1-(2-fluoro-4-pyridinyl)-3-methylbutyl]carbamate
CID 146165264
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
tert-butyl N-[1-(1,3-thiazol-2-yl)propyl]carbamate
CID 64688740
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820
N-[(1S)-3-amino-1-(2-methylsulfonyl-4-pyridinyl)-3-oxopropyl]pyridine-4-carboxamide
CID 140582644
tert-butyl N-(2-hydroxy-1-pyridin-2-ylethyl)carbamate
CID 10728628
tert-butyl N-[2-amino-1-(2-methylpyrimidin-4-yl)ethyl]carbamate
CID 115527043
tert-butyl N-[(1S)-1-(2-bromo-4-chlorophenyl)propyl]carbamate
CID 162342831
tert-butyl N-[(1R)-1-[2-(2-amino-2-oxoethoxy)phenyl]propyl]carbamate
CID 95336152
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] methanesulfonate
CID 86652874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate (CID 59278290) is tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1ccnc(S(C)(=O)=O)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate?
The InChIKey is JGKRWIHJWHLIBE-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-6-11(16-13(17)20-14(2,3)4)10-7-8-15-12(9-10)21(5,18)19/h7-9,11H,6H2,1-5H3,(H,16,17)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate?
tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate has a molecular weight of 314.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)propyl]carbamate is sourced from PubChem (CID 59278290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).