methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate

C27H28N2O4 — CID 143143990

IUPACmethyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CC[C@H](NC3(c4cccc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-26(31)20-9-11-22(12-10-20)33-18-25(30)29-16-13-21(17-29)28-27(14-15-27)24-8-4-6-19-5-2-3-7-23(19)24/h2-12,21,28H,13-18H2,1H3/t21-/m0/s1
InChIKeyKGAFGEXRLPFDBB-NRFANRHFSA-N
MW444.53 g/mol
LogP3.88
Rot. Bonds7

About methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate

methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 143143990) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID143143990
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namemethyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CC[C@H](NC3(c4cccc5ccccc45)CC3)C2)cc1
InChIInChI=1S/C27H28N2O4/c1-32-26(31)20-9-11-22(12-10-20)33-18-25(30)29-16-13-21(17-29)28-27(14-15-27)24-8-4-6-19-5-2-3-7-23(19)24/h2-12,21,28H,13-18H2,1H3/t21-/m0/s1
InChIKeyKGAFGEXRLPFDBB-NRFANRHFSA-N
XLogP3.88
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

methyl 4-[2-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 67406803
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261
methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554067
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]naphthalene-1-carboxamide
CID 108554046
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
CID 145415559
2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530023
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 112786430

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate (CID 143143990) is methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CC[C@H](NC3(c4cccc5ccccc45)CC3)C2)cc1.
What is the InChIKey of methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is KGAFGEXRLPFDBB-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-32-26(31)20-9-11-22(12-10-20)33-18-25(30)29-16-13-21(17-29)28-27(14-15-27)24-8-4-6-19-5-2-3-7-23(19)24/h2-12,21,28H,13-18H2,1H3/t21-/m0/s1.
What are the key properties of methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate?
methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 444.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S)-3-[(1-naphthalen-1-ylcyclopropyl)amino]pyrrolidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 143143990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).