(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C29H46FN5O4 — CID 89165702

IUPAC(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCCOOC[C@@H]1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5C[C@@H](F)C[C@H]5C#N)(CC3)CC4)CC2)C1
InChIInChI=1S/C29H46FN5O4/c1-2-38-39-21-22-4-3-13-34(19-22)24-5-14-33(15-6-24)27(37)28-7-10-29(11-8-28,12-9-28)32-18-26(36)35-20-23(30)16-25(35)17-31/h22-25,32H,2-16,18-21H2,1H3/t22-,23+,25+,28?,29?/m1/s1
InChIKeyNNJAJTYHOBDSGX-ISBMZJQWSA-N
MW547.72 g/mol
LogP2.80
Rot. Bonds9

About (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 89165702) has the molecular formula C29H46FN5O4 and a molecular weight of 547.72 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID89165702
Molecular FormulaC29H46FN5O4
Molecular Weight547.72 g/mol
Exact Mass547.35
IUPAC Name(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCCOOC[C@@H]1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5C[C@@H](F)C[C@H]5C#N)(CC3)CC4)CC2)C1
InChIInChI=1S/C29H46FN5O4/c1-2-38-39-21-22-4-3-13-34(19-22)24-5-14-33(15-6-24)27(37)28-7-10-29(11-8-28,12-9-28)32-18-26(36)35-20-23(30)16-25(35)17-31/h22-25,32H,2-16,18-21H2,1H3/t22-,23+,25+,28?,29?/m1/s1
InChIKeyNNJAJTYHOBDSGX-ISBMZJQWSA-N
XLogP2.80
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 89165702) is (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is CCOOC[C@@H]1CCCN(C2CCN(C(=O)C34CCC(NCC(=O)N5C[C@@H](F)C[C@H]5C#N)(CC3)CC4)CC2)C1.
What is the InChIKey of (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is NNJAJTYHOBDSGX-ISBMZJQWSA-N. The full InChI is InChI=1S/C29H46FN5O4/c1-2-38-39-21-22-4-3-13-34(19-22)24-5-14-33(15-6-24)27(37)28-7-10-29(11-8-28,12-9-28)32-18-26(36)35-20-23(30)16-25(35)17-31/h22-25,32H,2-16,18-21H2,1H3/t22-,23+,25+,28?,29?/m1/s1.
What are the key properties of (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 547.72 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[4-[4-[(3R)-3-(ethylperoxymethyl)piperidin-1-yl]piperidine-1-carbonyl]-1-bicyclo[2.2.2]octanyl]amino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 89165702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).