1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide

C18H30N4O2 — CID 166617246

IUPAC1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccn(C(C)(C)C)c2)N1C
InChIInChI=1S/C18H30N4O2/c1-18(2,3)22-9-8-13(12-22)17(24)20-11-15-7-6-14(21(15)5)10-16(23)19-4/h8-9,12,14-15H,6-7,10-11H2,1-5H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
InChIKeyDLJAYERWSWLHJR-CABCVRRESA-N
MW334.46 g/mol
LogP1.57
Rot. Bonds5

About 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide (PubChem CID 166617246) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide
PubChem CID166617246
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccn(C(C)(C)C)c2)N1C
InChIInChI=1S/C18H30N4O2/c1-18(2,3)22-9-8-13(12-22)17(24)20-11-15-7-6-14(21(15)5)10-16(23)19-4/h8-9,12,14-15H,6-7,10-11H2,1-5H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1
InChIKeyDLJAYERWSWLHJR-CABCVRRESA-N
XLogP1.57
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide (CID 166617246) is 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide is CNC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccn(C(C)(C)C)c2)N1C.
What is the InChIKey of 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide?
The InChIKey is DLJAYERWSWLHJR-CABCVRRESA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)22-9-8-13(12-22)17(24)20-11-15-7-6-14(21(15)5)10-16(23)19-4/h8-9,12,14-15H,6-7,10-11H2,1-5H3,(H,19,23)(H,20,24)/t14-,15+/m1/s1.
What are the key properties of 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide?
1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 166617246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).