benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid

C21H25N3O4 — CID 68745925

IUPACbenzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)N1CCC(NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H25N3O4/c25-21(26)24(14-16-4-2-1-3-5-16)23-9-8-18(15-23)22-13-17-6-7-19-20(12-17)28-11-10-27-19/h1-7,12,18,22H,8-11,13-15H2,(H,25,26)
InChIKeyOQJYPUOYPSHPLC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.72
Rot. Bonds6

About benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid

benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid (PubChem CID 68745925) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid
PubChem CID68745925
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)N1CCC(NCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H25N3O4/c25-21(26)24(14-16-4-2-1-3-5-16)23-9-8-18(15-23)22-13-17-6-7-19-20(12-17)28-11-10-27-19/h1-7,12,18,22H,8-11,13-15H2,(H,25,26)
InChIKeyOQJYPUOYPSHPLC-UHFFFAOYSA-N
XLogP2.72
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidine-1-carboxamide
CID 43766812
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
[(3S,4S)-1-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-3-yl]methanol
CID 98790961
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)carbamate;1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]ethanone
CID 158666069
tert-butyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)azepane-1-carboxylate
CID 58603126
[(2R,4S)-2-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)piperidin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 57158624
(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-pyrrolidin-1-ylcarbamic acid
CID 21104601
ethyl 4-(1,3-benzodioxol-5-ylmethylamino)piperidine-1-carboxylate
CID 2846590
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 61249787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpiperidin-3-amine
CID 61171948

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid?
The IUPAC name of benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid (CID 68745925) is benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid.
What is the SMILES notation for benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid?
The canonical SMILES for benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid is O=C(O)N(Cc1ccccc1)N1CCC(NCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid?
The InChIKey is OQJYPUOYPSHPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-21(26)24(14-16-4-2-1-3-5-16)23-9-8-18(15-23)22-13-17-6-7-19-20(12-17)28-11-10-27-19/h1-7,12,18,22H,8-11,13-15H2,(H,25,26).
What are the key properties of benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid?
benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid has a molecular weight of 383.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pyrrolidin-1-yl]carbamic acid is sourced from PubChem (CID 68745925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).