tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate

C12H21NO3S2 — CID 124585952

IUPACtert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)C1SCCCS1
InChIInChI=1S/C12H21NO3S2/c1-8(13-11(15)16-12(2,3)4)9(14)10-17-6-5-7-18-10/h8,10H,5-7H2,1-4H3,(H,13,15)/t8-/m1/s1
InChIKeyIDWNBXISRARQIW-MRVPVSSYSA-N
MW291.44 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 124585952) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID124585952
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC Nametert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)C1SCCCS1
InChIInChI=1S/C12H21NO3S2/c1-8(13-11(15)16-12(2,3)4)9(14)10-17-6-5-7-18-10/h8,10H,5-7H2,1-4H3,(H,13,15)/t8-/m1/s1
InChIKeyIDWNBXISRARQIW-MRVPVSSYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate
CID 124585953
1,3-dithian-2-ylmethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101031319
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[1-(tert-butylamino)-1-oxopropan-2-yl]carbamate
CID 47152929
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
ethyl 5-(1,3-dithian-2-yl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 15630888
O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 162514710
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2828510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate (CID 124585952) is tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)C1SCCCS1.
What is the InChIKey of tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is IDWNBXISRARQIW-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-8(13-11(15)16-12(2,3)4)9(14)10-17-6-5-7-18-10/h8,10H,5-7H2,1-4H3,(H,13,15)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 291.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(1,3-dithian-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 124585952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).