tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C24H34N6O3 — CID 67506629

IUPACtert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C#N)ccn3)CC2)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C24H34N6O3/c1-24(2,3)33-23(32)30-17-19(15-20(30)22(31)29-8-4-5-9-29)27-10-12-28(13-11-27)21-14-18(16-25)6-7-26-21/h6-7,14,19-20H,4-5,8-13,15,17H2,1-3H3/t19-,20-/m0/s1
InChIKeyLPKNRQRATIZJKC-PMACEKPBSA-N
MW454.58 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 67506629) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID67506629
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Nametert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C#N)ccn3)CC2)C[C@H]1C(=O)N1CCCC1
InChIInChI=1S/C24H34N6O3/c1-24(2,3)33-23(32)30-17-19(15-20(30)22(31)29-8-4-5-9-29)27-10-12-28(13-11-27)21-14-18(16-25)6-7-26-21/h6-7,14,19-20H,4-5,8-13,15,17H2,1-3H3/t19-,20-/m0/s1
InChIKeyLPKNRQRATIZJKC-PMACEKPBSA-N
XLogP2.08
TPSA93.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl (2S,4S)-4-[4-(5-cyano-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67508004
2-[4-[(3S)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]pyridine-4-carbonitrile
CID 95402787
tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44600526
tert-butyl (2S,4S)-4-[4-(5-carbamoyl-2-pyridinyl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 67506803
2-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 119112234
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
CID 68809634
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 95573247
tert-butyl (3R)-3-[3-[(4-cyano-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172024
2-[4-(3-phenylcyclobutanecarbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 56820315

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 67506629) is tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCN(c3cc(C#N)ccn3)CC2)C[C@H]1C(=O)N1CCCC1.
What is the InChIKey of tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is LPKNRQRATIZJKC-PMACEKPBSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-24(2,3)33-23(32)30-17-19(15-20(30)22(31)29-8-4-5-9-29)27-10-12-28(13-11-27)21-14-18(16-25)6-7-26-21/h6-7,14,19-20H,4-5,8-13,15,17H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 454.58 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67506629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).