tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate

C24H36N2O5 — CID 124886296

IUPACtert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)[C@@H](N(C)CC(=O)OC(C)(C)C)C3)CCCC2)cc1
InChIInChI=1S/C24H36N2O5/c1-23(2,3)31-21(28)16-25(4)19-14-26(15-20(19)27)22(29)24(12-6-7-13-24)17-8-10-18(30-5)11-9-17/h8-11,19-20,27H,6-7,12-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyVDVYIXRZEVFKBV-VQTJNVASSA-N
MW432.56 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate

tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate (PubChem CID 124886296) has the molecular formula C24H36N2O5 and a molecular weight of 432.56 g/mol. Its IUPAC name is tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate
PubChem CID124886296
Molecular FormulaC24H36N2O5
Molecular Weight432.56 g/mol
Exact Mass432.26
IUPAC Nametert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate
SMILESCOc1ccc(C2(C(=O)N3C[C@@H](O)[C@@H](N(C)CC(=O)OC(C)(C)C)C3)CCCC2)cc1
InChIInChI=1S/C24H36N2O5/c1-23(2,3)31-21(28)16-25(4)19-14-26(15-20(19)27)22(29)24(12-6-7-13-24)17-8-10-18(30-5)11-9-17/h8-11,19-20,27H,6-7,12-16H2,1-5H3/t19-,20+/m0/s1
InChIKeyVDVYIXRZEVFKBV-VQTJNVASSA-N
XLogP2.35
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate with MolForge

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Related Compounds

[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(1-aminocyclopentyl)-[(3R,4R)-3-hydroxy-4-[(4-methoxyphenyl)methyl-methylamino]pyrrolidin-1-yl]methanone
CID 110108715
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
tert-butyl 2-[[(3R,4R)-4-hydroxy-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidin-3-yl]-methylamino]acetate
CID 124918052
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122119792
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 164695618
[1-(4-methoxyphenyl)cyclopentyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155918880
[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 95712054
4-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperazine-2-carboxylic acid
CID 56870037
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate?
The IUPAC name of tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate (CID 124886296) is tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate is COc1ccc(C2(C(=O)N3C[C@@H](O)[C@@H](N(C)CC(=O)OC(C)(C)C)C3)CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate?
The InChIKey is VDVYIXRZEVFKBV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H36N2O5/c1-23(2,3)31-21(28)16-25(4)19-14-26(15-20(19)27)22(29)24(12-6-7-13-24)17-8-10-18(30-5)11-9-17/h8-11,19-20,27H,6-7,12-16H2,1-5H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate?
tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate has a molecular weight of 432.56 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3S,4R)-4-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]pyrrolidin-3-yl]-methylamino]acetate is sourced from PubChem (CID 124886296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).