formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

C20H37N3O5 — CID 154915777

IUPACformic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CCCN1CCC(CNC(=O)[C@@H]2CCCN2C)CC1.O=CO.O=CO
InChIInChI=1S/C18H33N3O.2CH2O2/c1-15(2)6-4-11-21-12-8-16(9-13-21)14-19-18(22)17-7-5-10-20(17)3;2*2-1-3/h6,16-17H,4-5,7-14H2,1-3H3,(H,19,22);2*1H,(H,2,3)/t17-;;/m0../s1
InChIKeyKCGYRCNIJYCUKX-RMRYJAPISA-N
MW399.53 g/mol
LogP1.67
Rot. Bonds6

About formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide

formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 154915777) has the molecular formula C20H37N3O5 and a molecular weight of 399.53 g/mol. Its IUPAC name is formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameformic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID154915777
Molecular FormulaC20H37N3O5
Molecular Weight399.53 g/mol
Exact Mass399.27
IUPAC Nameformic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)=CCCN1CCC(CNC(=O)[C@@H]2CCCN2C)CC1.O=CO.O=CO
InChIInChI=1S/C18H33N3O.2CH2O2/c1-15(2)6-4-11-21-12-8-16(9-13-21)14-19-18(22)17-7-5-10-20(17)3;2*2-1-3/h6,16-17H,4-5,7-14H2,1-3H3,(H,19,22);2*1H,(H,2,3)/t17-;;/m0../s1
InChIKeyKCGYRCNIJYCUKX-RMRYJAPISA-N
XLogP1.67
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;(2S)-1-methyl-N-[[1-(1,3-thiazol-4-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 154914777
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CID 136518757
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350
N-(cyclopropylmethyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 47158071
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
1-methyl-N-pent-4-ynylpyrrolidine-2-carboxamide
CID 143354246
(2R)-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87416878
formic acid;1-methyl-N-[3-(1-methylpiperidin-4-yl)oxypropyl]azepane-2-carboxamide
CID 154912664
N-[[1-(2-aminoethyl)piperidin-4-yl]methyl]acetamide
CID 66567390
N-(3-hydroxy-3-methylbutyl)-1-methylpyrrolidine-2-carboxamide
CID 130257130
N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide;ethane
CID 143685494
(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151

Frequently Asked Questions

What is the IUPAC name of formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 154915777) is formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is CC(C)=CCCN1CCC(CNC(=O)[C@@H]2CCCN2C)CC1.O=CO.O=CO.
What is the InChIKey of formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is KCGYRCNIJYCUKX-RMRYJAPISA-N. The full InChI is InChI=1S/C18H33N3O.2CH2O2/c1-15(2)6-4-11-21-12-8-16(9-13-21)14-19-18(22)17-7-5-10-20(17)3;2*2-1-3/h6,16-17H,4-5,7-14H2,1-3H3,(H,19,22);2*1H,(H,2,3)/t17-;;/m0../s1.
What are the key properties of formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide?
formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 399.53 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(2S)-1-methyl-N-[[1-(4-methylpent-3-enyl)piperidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 154915777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).