tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate

C19H26N2O5 — CID 97174609

IUPACtert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(23)20-11-13-6-7-21(12-13)17(22)14-4-5-15-16(10-14)25-9-8-24-15/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyKOWFVBNMLMBVRN-ZDUSSCGKSA-N
MW362.43 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 97174609) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID97174609
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(23)20-11-13-6-7-21(12-13)17(22)14-4-5-15-16(10-14)25-9-8-24-15/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyKOWFVBNMLMBVRN-ZDUSSCGKSA-N
XLogP2.44
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-yl]methyl]carbamate
CID 139523978
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548737
tert-butyl (3S)-3-[(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)methyl]piperidine-1-carboxylate
CID 97172233
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
[3-(aminomethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 62069448
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204710
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743
tert-butyl (2S)-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-2-methylpiperazine-1-carboxylate
CID 97176952
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[3-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548290
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate (CID 97174609) is tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is KOWFVBNMLMBVRN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(23)20-11-13-6-7-21(12-13)17(22)14-4-5-15-16(10-14)25-9-8-24-15/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 362.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97174609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).