tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate

C19H31N3O3 — CID 118228895

IUPACtert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate
SMILESCc1cc(CO)cc(N)c1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N3O3/c1-13-9-14(12-23)10-16(20)17(13)21-15-7-5-6-8-22(11-15)18(24)25-19(2,3)4/h9-10,15,21,23H,5-8,11-12,20H2,1-4H3/t15-/m1/s1
InChIKeyOELAFOKXJWZBBZ-OAHLLOKOSA-N
MW349.48 g/mol
LogP3.27
Rot. Bonds3

About tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate

tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate (PubChem CID 118228895) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate
PubChem CID118228895
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate
SMILESCc1cc(CO)cc(N)c1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H31N3O3/c1-13-9-14(12-23)10-16(20)17(13)21-15-7-5-6-8-22(11-15)18(24)25-19(2,3)4/h9-10,15,21,23H,5-8,11-12,20H2,1-4H3/t15-/m1/s1
InChIKeyOELAFOKXJWZBBZ-OAHLLOKOSA-N
XLogP3.27
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[[5-(hydroxymethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 150009330
tert-butyl 3-(6-amino-2-chloro-3-methoxyanilino)azepane-1-carboxylate
CID 118223893
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
tert-butyl 3-[2-amino-6-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyanilino]azepane-1-carboxylate
CID 175299081
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate (CID 118228895) is tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate is Cc1cc(CO)cc(N)c1N[C@@H]1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate?
The InChIKey is OELAFOKXJWZBBZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-13-9-14(12-23)10-16(20)17(13)21-15-7-5-6-8-22(11-15)18(24)25-19(2,3)4/h9-10,15,21,23H,5-8,11-12,20H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate?
tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-amino-4-(hydroxymethyl)-6-methylanilino]azepane-1-carboxylate is sourced from PubChem (CID 118228895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).