tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate

C16H22N2O5 — CID 9138271

IUPACtert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-8-4-5-14(19)18-11-6-7-12-13(9-11)22-10-21-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAKCSSJAKIBTCIT-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate

tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate (PubChem CID 9138271) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
PubChem CID9138271
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nametert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-8-4-5-14(19)18-11-6-7-12-13(9-11)22-10-21-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAKCSSJAKIBTCIT-UHFFFAOYSA-N
XLogP2.66
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 51339826
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734523
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734525
N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]pentanamide
CID 110370595
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
N-(1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 803627
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
N-(1,3-benzodioxol-5-yl)-3-(3,4-dimethylanilino)propanamide
CID 109035569

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate (CID 9138271) is tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate?
The InChIKey is AKCSSJAKIBTCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2,3)23-15(20)17-8-4-5-14(19)18-11-6-7-12-13(9-11)22-10-21-12/h6-7,9H,4-5,8,10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate?
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate has a molecular weight of 322.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate is sourced from PubChem (CID 9138271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).