[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate

C20H29NO3 — CID 123808598

IUPAC[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)C1CCNC1
InChIInChI=1S/C20H29NO3/c1-13(2)17-5-4-6-18(14(3)15-7-8-15)19(17)23-12-24-20(22)16-9-10-21-11-16/h4-6,13-16,21H,7-12H2,1-3H3
InChIKeyBVZMSCSUULOTER-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.81
Rot. Bonds7

About [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate

[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate (PubChem CID 123808598) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
PubChem CID123808598
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate
SMILESCC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)C1CCNC1
InChIInChI=1S/C20H29NO3/c1-13(2)17-5-4-6-18(14(3)15-7-8-15)19(17)23-12-24-20(22)16-9-10-21-11-16/h4-6,13-16,21H,7-12H2,1-3H3
InChIKeyBVZMSCSUULOTER-UHFFFAOYSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl 3-aminopropanoate
CID 174823269
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl 2-acetyloxybenzoate
CID 118899037
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 118899026
[2-(1-cyclopropylethyl)-6-propan-2-ylphenyl] hydrogen carbonate
CID 118899055
1-[(1R)-1-cyclobutylethyl]-2-ethoxy-3-propan-2-ylbenzene
CID 118951939
(2S)-2-amino-2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methyl]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
CID 118936681
disodium;[2-[(1S)-1-cyclopropylethyl]-6-[(1R)-1-cyclopropylethyl]phenoxy]methyl phosphate
CID 118899012
(3S)-3-[2,6-di(propan-2-yl)phenoxy]pyrrolidine
CID 115460410
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
2-[[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenoxy]methoxy-(2-ethoxy-2-oxoethoxy)phosphoryl]oxybutanoic acid
CID 118899079
ethyl (3R)-pyrrolidine-3-carboxylate
CID 53488454
2-amino-4-[[2,6-di(propan-2-yl)phenoxy]methoxy]-4-oxobutanoic acid
CID 11267266

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate?
The IUPAC name of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate (CID 123808598) is [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate is CC(C)c1cccc(C(C)C2CC2)c1OCOC(=O)C1CCNC1.
What is the InChIKey of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate?
The InChIKey is BVZMSCSUULOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13(2)17-5-4-6-18(14(3)15-7-8-15)19(17)23-12-24-20(22)16-9-10-21-11-16/h4-6,13-16,21H,7-12H2,1-3H3.
What are the key properties of [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate?
[2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethyl)-6-propan-2-ylphenoxy]methyl pyrrolidine-3-carboxylate is sourced from PubChem (CID 123808598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).