tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate

C21H30N2O4 — CID 97317307

IUPACtert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O4/c1-14-16-8-6-7-9-17(16)26-18(14)19(24)22(5)15-10-12-23(13-11-15)20(25)27-21(2,3)4/h6-9,14-15,18H,10-13H2,1-5H3/t14-,18+/m0/s1
InChIKeyOPJIUVYNJBJIRM-KBXCAEBGSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 97317307) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID97317307
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate
SMILESC[C@H]1c2ccccc2O[C@H]1C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O4/c1-14-16-8-6-7-9-17(16)26-18(14)19(24)22(5)15-10-12-23(13-11-15)20(25)27-21(2,3)4/h6-9,14-15,18H,10-13H2,1-5H3/t14-,18+/m0/s1
InChIKeyOPJIUVYNJBJIRM-KBXCAEBGSA-N
XLogP3.41
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate (CID 97317307) is tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate is C[C@H]1c2ccccc2O[C@H]1C(=O)N(C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is OPJIUVYNJBJIRM-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14-16-8-6-7-9-17(16)26-18(14)19(24)22(5)15-10-12-23(13-11-15)20(25)27-21(2,3)4/h6-9,14-15,18H,10-13H2,1-5H3/t14-,18+/m0/s1.
What are the key properties of tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-[(2R,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 97317307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).