[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate

C20H31N3O4 — CID 176952432

IUPAC[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCC[C@H]2CCCN2C)cc1
InChIInChI=1S/C20H31N3O4/c1-23-11-3-4-15(23)9-10-21-20(25)27-19-17(22-13-18(19)24)12-14-5-7-16(26-2)8-6-14/h5-8,15,17-19,22,24H,3-4,9-13H2,1-2H3,(H,21,25)/t15-,17-,18?,19+/m1/s1
InChIKeyKQTNKMKAAALBBC-WYGFYTFQSA-N
MW377.49 g/mol
LogP1.15
Rot. Bonds7

About [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate

[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate (PubChem CID 176952432) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
PubChem CID176952432
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCC[C@H]2CCCN2C)cc1
InChIInChI=1S/C20H31N3O4/c1-23-11-3-4-15(23)9-10-21-20(25)27-19-17(22-13-18(19)24)12-14-5-7-16(26-2)8-6-14/h5-8,15,17-19,22,24H,3-4,9-13H2,1-2H3,(H,21,25)/t15-,17-,18?,19+/m1/s1
InChIKeyKQTNKMKAAALBBC-WYGFYTFQSA-N
XLogP1.15
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[(3S,4R)-4-hydroxypyrrolidin-3-yl]methyl]carbamate
CID 177120641
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
4-(4-methoxybenzoyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperazine-1-carboxamide
CID 119064722
2-[(4-methoxyphenyl)methyl]-1-methylazepane
CID 70599140
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
CID 176953035
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
N-[(4-methoxyphenyl)methyl]-1-methylpyrrolidine-2-carboxamide
CID 110851630
4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxamide
CID 59337836
[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-phenylcyclohexyl] N-[2-(1-methylpyrrolidin-2-yl)ethyl]carbamate
CID 18449628

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate?
The IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate (CID 176952432) is [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate.
What is the SMILES notation for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate?
The canonical SMILES for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate is COc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCC[C@H]2CCCN2C)cc1.
What is the InChIKey of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate?
The InChIKey is KQTNKMKAAALBBC-WYGFYTFQSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-23-11-3-4-15(23)9-10-21-20(25)27-19-17(22-13-18(19)24)12-14-5-7-16(26-2)8-6-14/h5-8,15,17-19,22,24H,3-4,9-13H2,1-2H3,(H,21,25)/t15-,17-,18?,19+/m1/s1.
What are the key properties of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate?
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 1.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 176952432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).