ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate

C30H42BrNO6 — CID 68836087

IUPACethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1CC(Oc1cc(OCCCOC)c(OC)cc1Br)C(C)C
InChIInChI=1S/C30H42BrNO6/c1-6-36-30(33)24-20-32(18-22-11-8-7-9-12-22)19-23(24)15-26(21(2)3)38-27-17-29(37-14-10-13-34-4)28(35-5)16-25(27)31/h7-9,11-12,16-17,21,23-24,26H,6,10,13-15,18-20H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyKRGMMPYSFHOQQK-LBHOTPKDSA-N
MW592.57 g/mol
LogP5.98
Rot. Bonds15

About ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate

ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate (PubChem CID 68836087) has the molecular formula C30H42BrNO6 and a molecular weight of 592.57 g/mol. Its IUPAC name is ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate
PubChem CID68836087
Molecular FormulaC30H42BrNO6
Molecular Weight592.57 g/mol
Exact Mass591.22
IUPAC Nameethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1CC(Oc1cc(OCCCOC)c(OC)cc1Br)C(C)C
InChIInChI=1S/C30H42BrNO6/c1-6-36-30(33)24-20-32(18-22-11-8-7-9-12-22)19-23(24)15-26(21(2)3)38-27-17-29(37-14-10-13-34-4)28(35-5)16-25(27)31/h7-9,11-12,16-17,21,23-24,26H,6,10,13-15,18-20H2,1-5H3/t23-,24-,26?/m1/s1
InChIKeyKRGMMPYSFHOQQK-LBHOTPKDSA-N
XLogP5.98
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-4-(2-methylpropyl)pyrrolidine-3-carboxylate
CID 20662771
ethyl 1-benzyl-4-octylpyrrolidine-3-carboxylate
CID 118368119
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
1-O-tert-butyl 3-O-ethyl 4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidine-1,3-dicarboxylate
CID 68913376
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
[1-benzyl-4-(4-ethoxybutanoyloxymethyl)pyrrolidin-3-yl]methyl 4-ethoxybutanoate
CID 71905698
tert-butyl 1-benzyl-4-(4-ethoxy-4-oxobutyl)pyrrolidine-3-carboxylate
CID 58266915

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate (CID 68836087) is ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1CC(Oc1cc(OCCCOC)c(OC)cc1Br)C(C)C.
What is the InChIKey of ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate?
The InChIKey is KRGMMPYSFHOQQK-LBHOTPKDSA-N. The full InChI is InChI=1S/C30H42BrNO6/c1-6-36-30(33)24-20-32(18-22-11-8-7-9-12-22)19-23(24)15-26(21(2)3)38-27-17-29(37-14-10-13-34-4)28(35-5)16-25(27)31/h7-9,11-12,16-17,21,23-24,26H,6,10,13-15,18-20H2,1-5H3/t23-,24-,26?/m1/s1.
What are the key properties of ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate?
ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate has a molecular weight of 592.57 g/mol, XLogP of 5.98, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-1-benzyl-4-[2-[2-bromo-4-methoxy-5-(3-methoxypropoxy)phenoxy]-3-methylbutyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 68836087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).