(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

C18H27N3O4 — CID 56718210

IUPAC(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-4-20(5-2)18(22)14-8-13(19)10-21(14)9-12-6-15(23-3)17-16(7-12)24-11-25-17/h6-7,13-14H,4-5,8-11,19H2,1-3H3/t13-,14-/m0/s1
InChIKeyXWMNOOYRBXKEBM-KBPBESRZSA-N
MW349.43 g/mol
LogP1.19
Rot. Bonds6

About (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide

(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56718210) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID56718210
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C18H27N3O4/c1-4-20(5-2)18(22)14-8-13(19)10-21(14)9-12-6-15(23-3)17-16(7-12)24-11-25-17/h6-7,13-14H,4-5,8-11,19H2,1-3H3/t13-,14-/m0/s1
InChIKeyXWMNOOYRBXKEBM-KBPBESRZSA-N
XLogP1.19
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-ethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,5-dihydropyrrole
CID 99938489
2-[(1S,5S)-9-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid
CID 164694212
N,N-diethyl-2-[[(6S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy]acetamide
CID 26225891
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
(3S,8aS)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137339719
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]propanamide
CID 45215619
N-[4-cyclopropyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-2-hydroxyacetamide
CID 156605646
methyl 2-(aminomethyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 113480937
(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 42587504
(2S,4R)-4-acetamido-N,N-diethyl-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 72862259
(2S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methyl-1,4-oxazepane
CID 99930964
(2S,4S)-4-amino-N,N-diethyl-1-(2-methoxypyrimidine-5-carbonyl)pyrrolidine-2-carboxamide
CID 56720191

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 56718210) is (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1Cc1cc(OC)c2c(c1)OCO2.
What is the InChIKey of (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is XWMNOOYRBXKEBM-KBPBESRZSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-4-20(5-2)18(22)14-8-13(19)10-21(14)9-12-6-15(23-3)17-16(7-12)24-11-25-17/h6-7,13-14H,4-5,8-11,19H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-N,N-diethyl-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56718210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).