tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate

C26H33FN6O3 — CID 137423880

IUPACtert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33FN6O3/c1-17-15-33(20-6-5-18(14-28)22-23(20)30-10-9-29-22)16-19(17)31-21(34)13-26(27)7-11-32(12-8-26)24(35)36-25(2,3)4/h5-6,9-10,17,19H,7-8,11-13,15-16H2,1-4H3,(H,31,34)/t17-,19+/m1/s1
InChIKeyVWVACKKYVVPWTQ-MJGOQNOKSA-N
MW496.59 g/mol
LogP3.57
Rot. Bonds4

About tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 137423880) has the molecular formula C26H33FN6O3 and a molecular weight of 496.59 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
PubChem CID137423880
Molecular FormulaC26H33FN6O3
Molecular Weight496.59 g/mol
Exact Mass496.26
IUPAC Nametert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate
SMILESC[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H33FN6O3/c1-17-15-33(20-6-5-18(14-28)22-23(20)30-10-9-29-22)16-19(17)31-21(34)13-26(27)7-11-32(12-8-26)24(35)36-25(2,3)4/h5-6,9-10,17,19H,7-8,11-13,15-16H2,1-4H3,(H,31,34)/t17-,19+/m1/s1
InChIKeyVWVACKKYVVPWTQ-MJGOQNOKSA-N
XLogP3.57
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate (CID 137423880) is tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate is C[C@@H]1CN(c2ccc(C#N)c3nccnc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
The InChIKey is VWVACKKYVVPWTQ-MJGOQNOKSA-N. The full InChI is InChI=1S/C26H33FN6O3/c1-17-15-33(20-6-5-18(14-28)22-23(20)30-10-9-29-22)16-19(17)31-21(34)13-26(27)7-11-32(12-8-26)24(35)36-25(2,3)4/h5-6,9-10,17,19H,7-8,11-13,15-16H2,1-4H3,(H,31,34)/t17-,19+/m1/s1.
What are the key properties of tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate?
tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(3R,4R)-1-(8-cyanoquinoxalin-5-yl)-4-methylpyrrolidin-3-yl]amino]-2-oxoethyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 137423880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).