tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate

C22H31N5O4 — CID 171493524

IUPACtert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)OC(C)(C)C1
InChIInChI=1S/C22H31N5O4/c1-21(2,3)31-20(29)27-14-17(30-22(4,5)15-27)19(28)26-10-8-25(9-11-26)18-7-6-16(12-23)13-24-18/h6-7,13,17H,8-11,14-15H2,1-5H3/t17-/m0/s1
InChIKeyFMZXHEASVCYGBY-KRWDZBQOSA-N
MW429.52 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate

tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate (PubChem CID 171493524) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate
PubChem CID171493524
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Nametert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)OC(C)(C)C1
InChIInChI=1S/C22H31N5O4/c1-21(2,3)31-20(29)27-14-17(30-22(4,5)15-27)19(28)26-10-8-25(9-11-26)18-7-6-16(12-23)13-24-18/h6-7,13,17H,8-11,14-15H2,1-5H3/t17-/m0/s1
InChIKeyFMZXHEASVCYGBY-KRWDZBQOSA-N
XLogP2.02
TPSA99.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-4-(5-cyano-2-pyridinyl)-3,5-dimethylpiperazine-1-carboxylate
CID 167217529
tert-butyl (3R)-3-[(5-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 66884944
tert-butyl N-[2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 171493631
tert-butyl N-[1-(5-cyano-2-pyridinyl)piperidin-4-yl]carbamate
CID 50986487
6-[4-(1-acetylpiperidine-4-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 75461915
6-[4-(4-tert-butylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 110420683
6-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133279943
tert-butyl 3-[(5-cyano-2-pyridinyl)-methylamino]azetidine-1-carboxylate
CID 169219644
tert-butyl 4-(5-nitro-2-pyridinyl)piperazine-1-carboxylate;2-chloro-5-nitropyridine
CID 156566035
tert-butyl 4-[5-(difluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67284193
tert-butyl 4-[5-(hydroxyamino)-2-pyridinyl]piperazine-1-carboxylate
CID 143289183
tert-butyl 4-[5-[(Z)-hydroxyiminomethyl]-2-pyridinyl]piperazine-1-carboxylate
CID 124502961

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate (CID 171493524) is tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cn3)CC2)OC(C)(C)C1.
What is the InChIKey of tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate?
The InChIKey is FMZXHEASVCYGBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-21(2,3)31-20(29)27-14-17(30-22(4,5)15-27)19(28)26-10-8-25(9-11-26)18-7-6-16(12-23)13-24-18/h6-7,13,17H,8-11,14-15H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate?
tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[4-(5-cyano-2-pyridinyl)piperazine-1-carbonyl]-2,2-dimethylmorpholine-4-carboxylate is sourced from PubChem (CID 171493524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).