N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C22H31N3O4 — CID 171910044

IUPACN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)NC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1
InChIInChI=1S/C22H31N3O4/c1-14(2)24-21(26)10-17-6-7-18(25(17)12-15-3-4-15)11-23-22(27)16-5-8-19-20(9-16)29-13-28-19/h5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyWDKXZXCMDCMYLX-MSOLQXFVSA-N
MW401.51 g/mol
LogP2.30
Rot. Bonds8

About N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 171910044) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID171910044
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC NameN-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)NC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1
InChIInChI=1S/C22H31N3O4/c1-14(2)24-21(26)10-17-6-7-18(25(17)12-15-3-4-15)11-23-22(27)16-5-8-19-20(9-16)29-13-28-19/h5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1
InChIKeyWDKXZXCMDCMYLX-MSOLQXFVSA-N
XLogP2.30
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
N-[(4-hydroxycyclohexyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 106123022
N-[[(2S,5R)-1-methyl-5-[2-oxo-2-(1,3-thiazol-4-ylmethylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 171386975
N-(2-methoxyethyl)-4-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3-dihydro-1,4-benzoxazine-6-carboxamide
CID 56880410
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3-hydroxy-4-methylbenzamide
CID 166621555
N-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 46651089
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-(2-morpholin-4-yl-2-oxoethyl)pyrrolidin-2-yl]methyl]-3,4-dimethylbenzamide;formic acid
CID 171707902
methyl 2-[(2R,5S)-1-(cyclopropylmethyl)-5-[[[3-(dimethylamino)benzoyl]amino]methyl]pyrrolidin-2-yl]acetate
CID 165417394
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
N-[2-(4-methylpiperidin-1-yl)propyl]-1,3-benzodioxole-5-carboxamide
CID 112502468

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 171910044) is N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is CC(C)NC(=O)C[C@H]1CC[C@@H](CNC(=O)c2ccc3c(c2)OCO3)N1CC1CC1.
What is the InChIKey of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WDKXZXCMDCMYLX-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14(2)24-21(26)10-17-6-7-18(25(17)12-15-3-4-15)11-23-22(27)16-5-8-19-20(9-16)29-13-28-19/h5,8-9,14-15,17-18H,3-4,6-7,10-13H2,1-2H3,(H,23,27)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5R)-1-(cyclopropylmethyl)-5-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 171910044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).