tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate

C13H24N2O5S — CID 97071959

IUPACtert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(16)14-10-8-21(17,18)9-11(10)15-4-6-19-7-5-15/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyXUAROYMBWWDSCZ-GHMZBOCLSA-N
MW320.41 g/mol
LogP0.01
Rot. Bonds2

About tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 97071959) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate
PubChem CID97071959
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(16)14-10-8-21(17,18)9-11(10)15-4-6-19-7-5-15/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1
InChIKeyXUAROYMBWWDSCZ-GHMZBOCLSA-N
XLogP0.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,4R)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]propanamide
CID 99975528
tert-butyl N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]carbamate
CID 67358967
tert-butyl N-[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]carbamate
CID 11514113
tert-butyl N-[1-(oxan-4-yl)azetidin-3-yl]carbamate
CID 147187788
N-[(3S,4S)-1,1-dioxo-4-piperidin-1-ylthiolan-3-yl]-3,3-dimethylbutanamide
CID 95281956
tert-butyl N-[(3S)-4-(4-oxopiperidin-1-yl)oxan-3-yl]carbamate
CID 90290949
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
CID 178017060
tert-butyl (2R)-2-[[(1R,2R)-2-morpholin-4-ylcyclopropyl]carbamoyl]azetidine-1-carboxylate
CID 126827788
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
N-[(3R,4R)-1,1-dioxo-4-pyrrolidin-1-ylthiolan-3-yl]cyclopropanecarboxamide
CID 95284678
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
tert-butyl N-[(3R,4R)-3-amino-1,1-dioxothian-4-yl]carbamate
CID 90939247

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate (CID 97071959) is tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is XUAROYMBWWDSCZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-13(2,3)20-12(16)14-10-8-21(17,18)9-11(10)15-4-6-19-7-5-15/h10-11H,4-9H2,1-3H3,(H,14,16)/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 320.41 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-4-morpholin-4-yl-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 97071959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).