(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

C21H27F3N4O3 — CID 58254895

IUPAC(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESO=CNC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H27F3N4O3/c22-21(23,24)15-4-5-18(25-10-15)27-16-6-7-28(11-16)20(30)31-19-13-2-1-3-14(19)9-17(8-13)26-12-29/h4-5,10,12-14,16-17,19H,1-3,6-9,11H2,(H,25,27)(H,26,29)/t13?,14?,16-,17?,19?/m1/s1
InChIKeyRMQVJBXFMZNLBR-SRVOIHMESA-N
MW440.47 g/mol
LogP3.42
Rot. Bonds5

About (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate

(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 58254895) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID58254895
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESO=CNC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C21H27F3N4O3/c22-21(23,24)15-4-5-18(25-10-15)27-16-6-7-28(11-16)20(30)31-19-13-2-1-3-14(19)9-17(8-13)26-12-29/h4-5,10,12-14,16-17,19H,1-3,6-9,11H2,(H,25,27)(H,26,29)/t13?,14?,16-,17?,19?/m1/s1
InChIKeyRMQVJBXFMZNLBR-SRVOIHMESA-N
XLogP3.42
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 58254895) is (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is O=CNC1CC2CCCC(C1)C2OC(=O)N1CC[C@@H](Nc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RMQVJBXFMZNLBR-SRVOIHMESA-N. The full InChI is InChI=1S/C21H27F3N4O3/c22-21(23,24)15-4-5-18(25-10-15)27-16-6-7-28(11-16)20(30)31-19-13-2-1-3-14(19)9-17(8-13)26-12-29/h4-5,10,12-14,16-17,19H,1-3,6-9,11H2,(H,25,27)(H,26,29)/t13?,14?,16-,17?,19?/m1/s1.
What are the key properties of (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
(3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formamido-9-bicyclo[3.3.1]nonanyl) (3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58254895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).