methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate

C20H26N2O5 — CID 165424249

IUPACmethyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1
InChIInChI=1S/C20H26N2O5/c1-25-19(23)9-15-5-6-16(22(15)11-13-2-3-13)10-21-20(24)14-4-7-17-18(8-14)27-12-26-17/h4,7-8,13,15-16H,2-3,5-6,9-12H2,1H3,(H,21,24)/t15-,16+/m1/s1
InChIKeySUSGJTXJLFSGHL-CVEARBPZSA-N
MW374.44 g/mol
LogP1.95
Rot. Bonds7

About methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate

methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate (PubChem CID 165424249) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
PubChem CID165424249
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Namemethyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1
InChIInChI=1S/C20H26N2O5/c1-25-19(23)9-15-5-6-16(22(15)11-13-2-3-13)10-21-20(24)14-4-7-17-18(8-14)27-12-26-17/h4,7-8,13,15-16H,2-3,5-6,9-12H2,1H3,(H,21,24)/t15-,16+/m1/s1
InChIKeySUSGJTXJLFSGHL-CVEARBPZSA-N
XLogP1.95
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171910044
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165417394
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[(2-thiophen-3-ylacetyl)amino]methyl]pyrrolidin-2-yl]acetate
CID 165423679
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
CID 166621555
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 165422651
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
CID 171707902
N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 91812988
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
2-amino-N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-(2-methoxyethylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 171388558
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrolidin-2-yl]methyl]-4-(hydroxymethyl)benzamide
CID 171389639

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate (CID 165424249) is methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate is COC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1.
What is the InChIKey of methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate?
The InChIKey is SUSGJTXJLFSGHL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-25-19(23)9-15-5-6-16(22(15)11-13-2-3-13)10-21-20(24)14-4-7-17-18(8-14)27-12-26-17/h4,7-8,13,15-16H,2-3,5-6,9-12H2,1H3,(H,21,24)/t15-,16+/m1/s1.
What are the key properties of methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate?
methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate has a molecular weight of 374.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,5S)-5-[(1,3-benzodioxole-5-carbonylamino)methyl]-1-(cyclopropylmethyl)pyrrolidin-2-yl]acetate is sourced from PubChem (CID 165424249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).