tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate

C21H38N4O2 — CID 97066394

IUPACtert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate
SMILESCc1[nH]ncc1CCCN[C@@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O2/c1-16(22-12-9-10-18-15-23-24-17(18)2)14-19-11-7-6-8-13-25(19)20(26)27-21(3,4)5/h15-16,19,22H,6-14H2,1-5H3,(H,23,24)/t16-,19-/m0/s1
InChIKeyYYHRZSGPILKHLO-LPHOPBHVSA-N
MW378.56 g/mol
LogP4.20
Rot. Bonds7

About tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate

tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate (PubChem CID 97066394) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate
PubChem CID97066394
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Nametert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate
SMILESCc1[nH]ncc1CCCN[C@@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H38N4O2/c1-16(22-12-9-10-18-15-23-24-17(18)2)14-19-11-7-6-8-13-25(19)20(26)27-21(3,4)5/h15-16,19,22H,6-14H2,1-5H3,(H,23,24)/t16-,19-/m0/s1
InChIKeyYYHRZSGPILKHLO-LPHOPBHVSA-N
XLogP4.20
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
CID 103723964
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(2-thiophen-2-ylethylamino)propyl]azepane-1-carboxylate
CID 113248837
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CID 103723939
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
1-(azepan-2-yl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-2-amine
CID 79559641
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]propyl]piperidine-1-carboxylate
CID 114180017
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate (CID 97066394) is tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate is Cc1[nH]ncc1CCCN[C@@H](C)C[C@@H]1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate?
The InChIKey is YYHRZSGPILKHLO-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-16(22-12-9-10-18-15-23-24-17(18)2)14-19-11-7-6-8-13-25(19)20(26)27-21(3,4)5/h15-16,19,22H,6-14H2,1-5H3,(H,23,24)/t16-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate?
tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate has a molecular weight of 378.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-2-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]propyl]azepane-1-carboxylate is sourced from PubChem (CID 97066394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).