1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide

C19H32N4O2 — CID 72861490

IUPAC1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ccn(C(C)(C)C)c2)CN1C
InChIInChI=1S/C19H32N4O2/c1-7-22(8-2)18(25)16-11-15(13-21(16)6)20-17(24)14-9-10-23(12-14)19(3,4)5/h9-10,12,15-16H,7-8,11,13H2,1-6H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyOYQRXDMOCTVMHN-CVEARBPZSA-N
MW348.49 g/mol
LogP1.91
Rot. Bonds5

About 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide

1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide (PubChem CID 72861490) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide
PubChem CID72861490
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ccn(C(C)(C)C)c2)CN1C
InChIInChI=1S/C19H32N4O2/c1-7-22(8-2)18(25)16-11-15(13-21(16)6)20-17(24)14-9-10-23(12-14)19(3,4)5/h9-10,12,15-16H,7-8,11,13H2,1-6H3,(H,20,24)/t15-,16+/m1/s1
InChIKeyOYQRXDMOCTVMHN-CVEARBPZSA-N
XLogP1.91
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide (CID 72861490) is 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](NC(=O)c2ccn(C(C)(C)C)c2)CN1C.
What is the InChIKey of 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide?
The InChIKey is OYQRXDMOCTVMHN-CVEARBPZSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-7-22(8-2)18(25)16-11-15(13-21(16)6)20-17(24)14-9-10-23(12-14)19(3,4)5/h9-10,12,15-16H,7-8,11,13H2,1-6H3,(H,20,24)/t15-,16+/m1/s1.
What are the key properties of 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide?
1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide has a molecular weight of 348.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 72861490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).