tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate

C18H24N2O5 — CID 71629432

IUPACtert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-7-6-13(11-20)19-16(21)12-4-5-14-15(10-12)24-9-8-23-14/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyCBBNKJLVJCDMHW-CYBMUJFWSA-N
MW348.40 g/mol
LogP2.20
Rot. Bonds2

About tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate

tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate (PubChem CID 71629432) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
PubChem CID71629432
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-7-6-13(11-20)19-16(21)12-4-5-14-15(10-12)24-9-8-23-14/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,21)/t13-/m1/s1
InChIKeyCBBNKJLVJCDMHW-CYBMUJFWSA-N
XLogP2.20
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl 3-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorobenzoyl]amino]pyrrolidine-1-carboxylate
CID 175091768
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl (3R)-3-[(5-pyrimidin-2-yl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonyl)amino]pyrrolidine-1-carboxylate
CID 134375718
tert-butyl 3-[(4-azidobenzoyl)amino]pyrrolidine-1-carboxylate
CID 118983509
methyl 4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carboxylate
CID 110821823
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate (CID 71629432) is tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is CBBNKJLVJCDMHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(22)20-7-6-13(11-20)19-16(21)12-4-5-14-15(10-12)24-9-8-23-14/h4-5,10,13H,6-9,11H2,1-3H3,(H,19,21)/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).