tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C27H35FN4O3 — CID 142633832

IUPACtert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)32-14-5-7-23(32)25(33)31-13-4-6-21(31)10-11-22-17-20-9-8-19(18-29)16-24(20)30(22)15-12-28/h8-9,16-17,21,23H,4-7,10-15H2,1-3H3/t21-,23+/m0/s1
InChIKeyNZPQYZHUVWYYNI-JTHBVZDNSA-N
MW482.60 g/mol
LogP4.81
Rot. Bonds6

About tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 142633832) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID142633832
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Nametert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF
InChIInChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)32-14-5-7-23(32)25(33)31-13-4-6-21(31)10-11-22-17-20-9-8-19(18-29)16-24(20)30(22)15-12-28/h8-9,16-17,21,23H,4-7,10-15H2,1-3H3/t21-,23+/m0/s1
InChIKeyNZPQYZHUVWYYNI-JTHBVZDNSA-N
XLogP4.81
TPSA78.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 142633832) is tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1CCc1cc2ccc(C#N)cc2n1CCF.
What is the InChIKey of tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is NZPQYZHUVWYYNI-JTHBVZDNSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-27(2,3)35-26(34)32-14-5-7-23(32)25(33)31-13-4-6-21(31)10-11-22-17-20-9-8-19(18-29)16-24(20)30(22)15-12-28/h8-9,16-17,21,23H,4-7,10-15H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 482.60 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2S)-2-[2-[6-cyano-1-(2-fluoroethyl)indol-2-yl]ethyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142633832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).