tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

C22H26ClN5O3 — CID 69024324

IUPACtert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C#N)c(Cl)c2)C[C@@]1(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C22H26ClN5O3/c1-21(2,3)31-20(30)28-13-16(14-6-7-15(11-24)18(23)9-14)10-22(28,26)19(29)27-8-4-5-17(27)12-25/h6-7,9,16-17H,4-5,8,10,13,26H2,1-3H3/t16-,17?,22+/m1/s1
InChIKeyDRIQZRJWYSCCQW-MMNKEKPWSA-N
MW443.94 g/mol
LogP3.11
Rot. Bonds2

About tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 69024324) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID69024324
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Nametert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](c2ccc(C#N)c(Cl)c2)C[C@@]1(N)C(=O)N1CCCC1C#N
InChIInChI=1S/C22H26ClN5O3/c1-21(2,3)31-20(30)28-13-16(14-6-7-15(11-24)18(23)9-14)10-22(28,26)19(29)27-8-4-5-17(27)12-25/h6-7,9,16-17H,4-5,8,10,13,26H2,1-3H3/t16-,17?,22+/m1/s1
InChIKeyDRIQZRJWYSCCQW-MMNKEKPWSA-N
XLogP3.11
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 69419661
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 87826359
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67506742
tert-butyl (2S,4S)-4-(4-cyanoanilino)-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67507534
tert-butyl 2-(5-amino-2-chlorophenyl)pyrrolidine-1-carboxylate
CID 82279498
tert-butyl (3S)-3-[3-chloro-4-cyano-N-(2,2-dimethylpropyl)anilino]pyrrolidine-1-carboxylate
CID 91212272
tert-butyl (2S)-2-(3-cyanophenyl)pyrrolidine-1-carboxylate
CID 91798847

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 69024324) is tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](c2ccc(C#N)c(Cl)c2)C[C@@]1(N)C(=O)N1CCCC1C#N.
What is the InChIKey of tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is DRIQZRJWYSCCQW-MMNKEKPWSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-21(2,3)31-20(30)28-13-16(14-6-7-15(11-24)18(23)9-14)10-22(28,26)19(29)27-8-4-5-17(27)12-25/h6-7,9,16-17H,4-5,8,10,13,26H2,1-3H3/t16-,17?,22+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 443.94 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69024324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).