[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate

C24H29N5O4 — CID 176952738

IUPAC[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCc2n[nH]nc2COCc2ccccc2)cc1
InChIInChI=1S/C24H29N5O4/c1-31-19-9-7-17(8-10-19)13-20-23(11-12-25-20)33-24(30)26-14-21-22(28-29-27-21)16-32-15-18-5-3-2-4-6-18/h2-10,20,23,25H,11-16H2,1H3,(H,26,30)(H,27,28,29)/t20-,23-/m1/s1
InChIKeyAJOAFAPFMMNIBQ-NFBKMPQASA-N
MW451.53 g/mol
LogP2.73
Rot. Bonds10

About [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate

[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate (PubChem CID 176952738) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Name[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate
PubChem CID176952738
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate
SMILESCOc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCc2n[nH]nc2COCc2ccccc2)cc1
InChIInChI=1S/C24H29N5O4/c1-31-19-9-7-17(8-10-19)13-20-23(11-12-25-20)33-24(30)26-14-21-22(28-29-27-21)16-32-15-18-5-3-2-4-6-18/h2-10,20,23,25H,11-16H2,1H3,(H,26,30)(H,27,28,29)/t20-,23-/m1/s1
InChIKeyAJOAFAPFMMNIBQ-NFBKMPQASA-N
XLogP2.73
TPSA110.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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[2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[2-(1-methylpyrazol-3-yl)ethyl]carbamate;hydrate
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2-benzyl-3-(3-methoxyphenyl)pyrrolidine
CID 62720607
(5S)-5-benzyl-1-[2-[(4-methoxyphenyl)methoxy]acetyl]pyrrolidin-2-one
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[(2R,3S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[(3,4-difluorophenyl)methyl]carbamate
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6-methoxy-N-[[4-(phenylmethoxymethyl)phenyl]methyl]-1H-indole-2-carboxamide
CID 55694524
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl N-[(4-methoxyphenyl)methyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate?
The IUPAC name of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate (CID 176952738) is [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate.
What is the SMILES notation for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate?
The canonical SMILES for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate is COc1ccc(C[C@H]2NCC[C@H]2OC(=O)NCc2n[nH]nc2COCc2ccccc2)cc1.
What is the InChIKey of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate?
The InChIKey is AJOAFAPFMMNIBQ-NFBKMPQASA-N. The full InChI is InChI=1S/C24H29N5O4/c1-31-19-9-7-17(8-10-19)13-20-23(11-12-25-20)33-24(30)26-14-21-22(28-29-27-21)16-32-15-18-5-3-2-4-6-18/h2-10,20,23,25H,11-16H2,1H3,(H,26,30)(H,27,28,29)/t20-,23-/m1/s1.
What are the key properties of [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate?
[(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] N-[[5-(phenylmethoxymethyl)-2H-triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 176952738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).