tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate

C18H27N3O4 — CID 71623656

IUPACtert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-14-7-5-6-13(15(14)19)16(22)24-4/h5-7,12,20H,8-11,19H2,1-4H3
InChIKeyBJGOBVBHPZUFSA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate

tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate (PubChem CID 71623656) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
PubChem CID71623656
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-14-7-5-6-13(15(14)19)16(22)24-4/h5-7,12,20H,8-11,19H2,1-4H3
InChIKeyBJGOBVBHPZUFSA-UHFFFAOYSA-N
XLogP2.87
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
methyl 3-[(1-carbamoylpiperidin-4-yl)amino]-2-methylbenzoate
CID 43784592
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
CID 130377904
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
methyl 2-amino-3-[(2-methylcyclopropyl)amino]benzoate
CID 115545871
tert-butyl 4-(2-ethenyl-3-methoxyanilino)piperidine-1-carboxylate
CID 171103346
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-[2-(1-hydroxyethyl)anilino]piperidine-1-carboxylate
CID 57248020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate (CID 71623656) is tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate is COC(=O)c1cccc(NC2CCN(C(=O)OC(C)(C)C)CC2)c1N.
What is the InChIKey of tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate?
The InChIKey is BJGOBVBHPZUFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-8-12(9-11-21)20-14-7-5-6-13(15(14)19)16(22)24-4/h5-7,12,20H,8-11,19H2,1-4H3.
What are the key properties of tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate?
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 71623656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).