tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate

C12H21NO2S — CID 129379273

IUPACtert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC[C@H]1C1CC1
InChIInChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-7-16-8-10(13)9-4-5-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNNNMGVGMZFCKLW-JTQLQIEISA-N
MW243.37 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate

tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate (PubChem CID 129379273) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
PubChem CID129379273
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Nametert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCSC[C@H]1C1CC1
InChIInChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-7-16-8-10(13)9-4-5-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyNNNMGVGMZFCKLW-JTQLQIEISA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
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tert-butyl 4-amino-2-cyclopropylpiperidine-1-carboxylate
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tert-butyl (3S)-3-(N'-hydroxycarbamimidoyl)thiomorpholine-4-carboxylate
CID 124522611
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
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CID 101323143
(2S,4S)-2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146148517
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
2-cyclopropyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 83903170
tert-butyl 3-[(E)-but-2-enoyl]thiomorpholine-4-carboxylate
CID 165466643
tert-butyl 3-butanoylthiomorpholine-4-carboxylate
CID 165468009
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
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tert-butyl 4-(aminomethyl)-2-cyclopropylpiperidine-1-carboxylate
CID 83919917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate (CID 129379273) is tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCSC[C@H]1C1CC1.
What is the InChIKey of tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate?
The InChIKey is NNNMGVGMZFCKLW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(2,3)15-11(14)13-6-7-16-8-10(13)9-4-5-9/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate?
tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate has a molecular weight of 243.37 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-cyclopropylthiomorpholine-4-carboxylate is sourced from PubChem (CID 129379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).