methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate

C21H28N4O4 — CID 165420619

IUPACmethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc(Cn3cccn3)o2)N1CC1CC1
InChIInChI=1S/C21H28N4O4/c1-28-20(26)11-16-5-6-17(25(16)13-15-3-4-15)12-22-21(27)19-8-7-18(29-19)14-24-10-2-9-23-24/h2,7-10,15-17H,3-6,11-14H2,1H3,(H,22,27)/t16-,17+/m1/s1
InChIKeyVPZLSXFZACMSAR-SJORKVTESA-N
MW400.48 g/mol
LogP2.06
Rot. Bonds9

About methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate (PubChem CID 165420619) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
PubChem CID165420619
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc(Cn3cccn3)o2)N1CC1CC1
InChIInChI=1S/C21H28N4O4/c1-28-20(26)11-16-5-6-17(25(16)13-15-3-4-15)12-22-21(27)19-8-7-18(29-19)14-24-10-2-9-23-24/h2,7-10,15-17H,3-6,11-14H2,1H3,(H,22,27)/t16-,17+/m1/s1
InChIKeyVPZLSXFZACMSAR-SJORKVTESA-N
XLogP2.06
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]pyrrolidin-2-yl]acetate
CID 165422476
N-ethoxy-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 60756494
N-butyl-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19463195
methyl (1S,2S,3R,4S)-3-[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 124791672
N-[(2-ethylpyrazol-3-yl)methyl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 19294529
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate
CID 165423679
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[(1,3-thiazole-4-carbonylamino)methyl]pyrrolidin-2-yl]acetate
CID 165420303
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165417394
N-[(3aR,5S,6S,7aS)-6-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-5-(pyrazol-1-ylmethyl)furan-2-carboxamide;hydrochloride
CID 172913135
N-(2-hydroxypentyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 115700989
N-(2,3-dihydroxy-2-methylpropyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 66170524
N-(4-hydroxypentyl)-5-(pyrazol-1-ylmethyl)furan-2-carboxamide
CID 107300126

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate (CID 165420619) is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc(Cn3cccn3)o2)N1CC1CC1.
What is the InChIKey of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate?
The InChIKey is VPZLSXFZACMSAR-SJORKVTESA-N. The full InChI is InChI=1S/C21H28N4O4/c1-28-20(26)11-16-5-6-17(25(16)13-15-3-4-15)12-22-21(27)19-8-7-18(29-19)14-24-10-2-9-23-24/h2,7-10,15-17H,3-6,11-14H2,1H3,(H,22,27)/t16-,17+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate has a molecular weight of 400.48 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 165420619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).