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

C11H19NO4 — CID 59094980

IUPACtert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COCC[C@H]1C=O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-9-7-15-5-4-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyCYLUQKFACOAINS-DTWKUNHWSA-N
MW229.28 g/mol
LogP1.12
Rot. Bonds2

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

tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate (PubChem CID 59094980) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
PubChem CID59094980
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1COCC[C@H]1C=O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-9-7-15-5-4-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyCYLUQKFACOAINS-DTWKUNHWSA-N
XLogP1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.12
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
tert-butyl N-[(1S,2R)-2-formylcycloheptyl]carbamate
CID 87517913
tert-butyl N-[(3R,4S)-4-cyanooxan-3-yl]carbamate
CID 171441505
tert-butyl N-(8-formylcyclooct-4-en-1-yl)carbamate
CID 130003410
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949
tert-butyl N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]carbamate
CID 67358967
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
tert-butyl N-[(4S)-4-aminooxolan-3-yl]carbamate
CID 146408189
tert-butyl N-[(3R,4R)-3-formylthian-4-yl]carbamate
CID 59095027
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-2-carboxylic acid
CID 175446818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate (CID 59094980) is tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1COCC[C@H]1C=O.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate?
The InChIKey is CYLUQKFACOAINS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-9-7-15-5-4-8(9)6-13/h6,8-9H,4-5,7H2,1-3H3,(H,12,14)/t8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate is sourced from PubChem (CID 59094980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).