tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H27N5O3 — CID 67507534

IUPACtert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(C#N)cc2)C[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-14-17(25-16-8-6-15(12-23)7-9-16)11-19(27)20(28)26-10-4-5-18(26)13-24/h6-9,17-19,25H,4-5,10-11,14H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyLGOTWHPWSZZFOS-FHWLQOOXSA-N
MW409.49 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 67507534) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID67507534
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Nametert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(C#N)cc2)C[C@H]1C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-14-17(25-16-8-6-15(12-23)7-9-16)11-19(27)20(28)26-10-4-5-18(26)13-24/h6-9,17-19,25H,4-5,10-11,14H2,1-3H3/t17-,18-,19-/m0/s1
InChIKeyLGOTWHPWSZZFOS-FHWLQOOXSA-N
XLogP2.86
TPSA109.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67506742
tert-butyl 2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 68805308
tert-butyl (2S)-2-[(4-cyanophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11922845
tert-butyl (2R,4S)-4-(4-cyanophenoxy)-2-(4-cyclopentylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 44600526
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
tert-butyl 4-anilino-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 22029162
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
tert-butyl (2R)-2-[(2S)-2-[(4-cyanophenyl)methoxymethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 142630161
tert-butyl (2S)-2-[(5-cyano-2-pyridinyl)-methylcarbamoyl]pyrrolidine-1-carboxylate
CID 167881567
1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 71580310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 67507534) is tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](Nc2ccc(C#N)cc2)C[C@H]1C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is LGOTWHPWSZZFOS-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-22(2,3)30-21(29)27-14-17(25-16-8-6-15(12-23)7-9-16)11-19(27)20(28)26-10-4-5-18(26)13-24/h6-9,17-19,25H,4-5,10-11,14H2,1-3H3/t17-,18-,19-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 409.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67507534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).