tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate

C11H19NO3S — CID 59095027

IUPACtert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCSC[C@H]1C=O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)15-10(14)12-9-4-5-16-7-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyZBYHZSQVJGDZGM-RKDXNWHRSA-N
MW245.34 g/mol
LogP1.83
Rot. Bonds2

About tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate

tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate (PubChem CID 59095027) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
PubChem CID59095027
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nametert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCSC[C@H]1C=O
InChIInChI=1S/C11H19NO3S/c1-11(2,3)15-10(14)12-9-4-5-16-7-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9-/m1/s1
InChIKeyZBYHZSQVJGDZGM-RKDXNWHRSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
3-[(2-methylpropan-2-yl)oxycarbonylamino]thiane-4-carboxylic acid
CID 21362472
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
tert-butyl N-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]thian-3-yl]carbamate
CID 21362531
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
tert-butyl N-[(1S,4R)-2-formyl-4-hydroxy-4-methylcyclohexyl]carbamate
CID 170212604
tert-butyl N-(thian-3-yl)carbamate
CID 14024569
methyl (1R,3R,4R)-3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 102054686
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate (CID 59095027) is tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCSC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate?
The InChIKey is ZBYHZSQVJGDZGM-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-11(2,3)15-10(14)12-9-4-5-16-7-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate?
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate has a molecular weight of 245.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate is sourced from PubChem (CID 59095027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).