tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

C21H27N3O5 — CID 24515671

IUPACtert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCc1c(C(=O)NNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)oc2ccccc12
InChIInChI=1S/C21H27N3O5/c1-13-15-9-5-6-10-16(15)28-17(13)19(26)23-22-18(25)14-8-7-11-24(12-14)20(27)29-21(2,3)4/h5-6,9-10,14H,7-8,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyMAUWBLARGYSMBO-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (PubChem CID 24515671) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
PubChem CID24515671
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate
SMILESCc1c(C(=O)NNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)oc2ccccc12
InChIInChI=1S/C21H27N3O5/c1-13-15-9-5-6-10-16(15)28-17(13)19(26)23-22-18(25)14-8-7-11-24(12-14)20(27)29-21(2,3)4/h5-6,9-10,14H,7-8,11-12H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyMAUWBLARGYSMBO-UHFFFAOYSA-N
XLogP3.15
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[[(2-fluorobenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 166104055
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1-(furan-2-carbonyl)-N'-(3-methyl-1-benzofuran-2-carbonyl)piperidine-4-carbohydrazide
CID 27685627
tert-butyl 3-[[(3,4,5-triethoxybenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 24513966
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl (3S)-3-[(2-ethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 31263103
tert-butyl (3R)-3-(2-methylbenzoyl)piperidine-1-carboxylate
CID 59382852
tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)piperidine-1-carboxylate
CID 55438903
(3R)-1-(cyclopropanecarbonyl)-N-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidine-3-carboxamide
CID 52517437
tert-butyl 3-[(cyclobutanecarbonylamino)carbamoyl]azetidine-1-carboxylate
CID 163488927
tert-butyl 3-[[2-(2-ethylanilino)-2-oxoethyl]carbamoyl]piperidine-1-carboxylate
CID 24512754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate (CID 24515671) is tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is Cc1c(C(=O)NNC(=O)C2CCCN(C(=O)OC(C)(C)C)C2)oc2ccccc12.
What is the InChIKey of tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
The InChIKey is MAUWBLARGYSMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-15-9-5-6-10-16(15)28-17(13)19(26)23-22-18(25)14-8-7-11-24(12-14)20(27)29-21(2,3)4/h5-6,9-10,14H,7-8,11-12H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 24515671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).