tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate

C16H31N3O3 — CID 166011978

IUPACtert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
SMILESCN1CCN([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@@H]2O)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(21)19-7-5-13(14(20)6-8-19)18-11-9-17(4)10-12-18/h13-14,20H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyIFMSHEKIRARVDR-KBPBESRZSA-N
MW313.44 g/mol
LogP0.99
Rot. Bonds1

About tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate

tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate (PubChem CID 166011978) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
PubChem CID166011978
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate
SMILESCN1CCN([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@@H]2O)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(21)19-7-5-13(14(20)6-8-19)18-11-9-17(4)10-12-18/h13-14,20H,5-12H2,1-4H3/t13-,14-/m0/s1
InChIKeyIFMSHEKIRARVDR-KBPBESRZSA-N
XLogP0.99
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
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tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
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tert-butyl (3S,4S)-3-bromo-4-hydroxypiperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate (CID 166011978) is tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate is CN1CCN([C@H]2CCN(C(=O)OC(C)(C)C)CC[C@@H]2O)CC1.
What is the InChIKey of tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate?
The InChIKey is IFMSHEKIRARVDR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-16(2,3)22-15(21)19-7-5-13(14(20)6-8-19)18-11-9-17(4)10-12-18/h13-14,20H,5-12H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate?
tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-hydroxy-5-(4-methylpiperazin-1-yl)azepane-1-carboxylate is sourced from PubChem (CID 166011978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).