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

C20H22F2N2O4 — CID 176952768

IUPAC[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H22F2N2O4/c1-27-14-5-2-12(3-6-14)9-17-19(18(25)11-23-17)28-20(26)24-10-13-4-7-15(21)16(22)8-13/h2-8,17-19,23,25H,9-11H2,1H3,(H,24,26)/t17-,18?,19+/m1/s1
InChIKeyOHGNCUTUXJRWDA-KGNCLDLBSA-N
MW392.40 g/mol
LogP2.14
Rot. Bonds6

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

[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate (PubChem CID 176952768) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
PubChem CID176952768
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Name[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H22F2N2O4/c1-27-14-5-2-12(3-6-14)9-17-19(18(25)11-23-17)28-20(26)24-10-13-4-7-15(21)16(22)8-13/h2-8,17-19,23,25H,9-11H2,1H3,(H,24,26)/t17-,18?,19+/m1/s1
InChIKeyOHGNCUTUXJRWDA-KGNCLDLBSA-N
XLogP2.14
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]carbamate
CID 176952432
[(3S,4S)-4-[[2-(azetidin-1-yl)-4-pyridinyl]methylcarbamoyloxy]-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] tert-butyl carbonate
CID 176952749
3-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 39089240
tert-butyl [(3S,4S,5R)-4-(3-hydroxypropylcarbamoyloxy)-5-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] carbonate
CID 176952596
N-[2-(3,4-difluorophenyl)ethyl]-4-[(4-methoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 175917284
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[[(3R)-1-methylpyrrolidin-3-yl]methylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952974
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(azetidin-3-yl)ethyl]carbamate
CID 176952833
tert-butyl [(3S,4S,5R)-5-[(4-methoxyphenyl)methyl]-4-[2-(1H-pyrazol-5-ylamino)ethylcarbamoyloxy]pyrrolidin-3-yl] carbonate
CID 176952172
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
(2S,4S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 125150529
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]azanium
CID 8638025

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate?
The IUPAC name of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate (CID 176952768) is [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate.
What is the SMILES notation for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate?
The canonical SMILES for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate is COc1ccc(C[C@H]2NCC(O)[C@H]2OC(=O)NCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate?
The InChIKey is OHGNCUTUXJRWDA-KGNCLDLBSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-27-14-5-2-12(3-6-14)9-17-19(18(25)11-23-17)28-20(26)24-10-13-4-7-15(21)16(22)8-13/h2-8,17-19,23,25H,9-11H2,1H3,(H,24,26)/t17-,18?,19+/m1/s1.
What are the key properties of [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate?
[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate has a molecular weight of 392.40 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 176952768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).