tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate

C17H23N3O3S — CID 130358457

IUPACtert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
SMILESC#Cc1cc(N)c(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C17H23N3O3S/c1-5-12-9-13(18)14(24-12)15(21)19-11-7-6-8-20(10-11)16(22)23-17(2,3)4/h1,9,11H,6-8,10,18H2,2-4H3,(H,19,21)/t11-/m0/s1
InChIKeyIQXQMWBORKFESX-NSHDSACASA-N
MW349.46 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 130358457) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID130358457
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
SMILESC#Cc1cc(N)c(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C17H23N3O3S/c1-5-12-9-13(18)14(24-12)15(21)19-11-7-6-8-20(10-11)16(22)23-17(2,3)4/h1,9,11H,6-8,10,18H2,2-4H3,(H,19,21)/t11-/m0/s1
InChIKeyIQXQMWBORKFESX-NSHDSACASA-N
XLogP2.44
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4,5-diamino-2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 166815279
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl 3-(carbamoylamino)piperidine-1-carboxylate
CID 22357480
tert-butyl 3-[(3-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 122598194
tert-butyl 3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)piperidine-1-carboxylate
CID 71630800
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 171397391
tert-butyl (3R)-3-(prop-2-ynylamino)azepane-1-carboxylate
CID 164579162
tert-butyl (3R)-3-(oxane-4-carbonylamino)piperidine-1-carboxylate
CID 53256460
tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 66564157
tert-butyl (3S)-3-[(5-fluoro-2-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123662
tert-butyl (3R)-3-[(2-methoxyacetyl)amino]piperidine-1-carboxylate
CID 53256453
tert-butyl 3-[[4-(2-oxo-1H-pyridin-3-yl)benzoyl]amino]piperidine-1-carboxylate
CID 69132512

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate (CID 130358457) is tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate is C#Cc1cc(N)c(C(=O)N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is IQXQMWBORKFESX-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-12-9-13(18)14(24-12)15(21)19-11-7-6-8-20(10-11)16(22)23-17(2,3)4/h1,9,11H,6-8,10,18H2,2-4H3,(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3-amino-5-ethynylthiophene-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 130358457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).