methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate

C21H31N3O3 — CID 165417394

IUPACmethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cccc(N(C)C)c2)N1CC1CC1
InChIInChI=1S/C21H31N3O3/c1-23(2)17-6-4-5-16(11-17)21(26)22-13-19-10-9-18(12-20(25)27-3)24(19)14-15-7-8-15/h4-6,11,15,18-19H,7-10,12-14H2,1-3H3,(H,22,26)/t18-,19+/m1/s1
InChIKeyFPEZOJHUSCCGNT-MOPGFXCFSA-N
MW373.50 g/mol
LogP2.29
Rot. Bonds8

About methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate (PubChem CID 165417394) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
PubChem CID165417394
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cccc(N(C)C)c2)N1CC1CC1
InChIInChI=1S/C21H31N3O3/c1-23(2)17-6-4-5-16(11-17)21(26)22-13-19-10-9-18(12-20(25)27-3)24(19)14-15-7-8-15/h4-6,11,15,18-19H,7-10,12-14H2,1-3H3,(H,22,26)/t18-,19+/m1/s1
InChIKeyFPEZOJHUSCCGNT-MOPGFXCFSA-N
XLogP2.29
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
CID 165424249
3-(dimethylamino)-N-[[(2S)-1-methylpyrrolidin-2-yl]methyl]benzamide
CID 94200759
N-[(3-aminocyclobutyl)methyl]-3-(dimethylamino)benzamide
CID 66006240
3-(dimethylamino)-N-(oxolan-3-ylmethyl)benzamide
CID 47179453
2-[(2R,5S)-5-[(2H-benzotriazole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetic acid
CID 166614945
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165420619
N-[[(2S,4R)-4-(benzamidomethyl)oxolan-2-yl]methyl]-3-(dimethylamino)benzamide
CID 144994040
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558
3-(dimethylamino)-N-[[1-[(3S)-thiolan-3-yl]piperidin-4-yl]methyl]benzamide
CID 100681580
N-[[2-(bromomethyl)cyclohexyl]methyl]-3-(dimethylamino)benzamide
CID 114317430
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171910044
3-(dimethylamino)-N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]benzamide
CID 91814088

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate (CID 165417394) is methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2cccc(N(C)C)c2)N1CC1CC1.
What is the InChIKey of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate?
The InChIKey is FPEZOJHUSCCGNT-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-23(2)17-6-4-5-16(11-17)21(26)22-13-19-10-9-18(12-20(25)27-3)24(19)14-15-7-8-15/h4-6,11,15,18-19H,7-10,12-14H2,1-3H3,(H,22,26)/t18-,19+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate has a molecular weight of 373.50 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 165417394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).