ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate

C34H47BrN4O3 — CID 70988940

IUPACethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate
SMILESCCC[C@H]1CN(CC(=O)c2cc(CN3CCN(CC(=O)OCC)CC3)cc(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccccc1
InChIInChI=1S/C34H47BrN4O3/c1-6-11-27-22-39(33(36-35)32(27)26-12-9-8-10-13-26)23-30(40)28-18-25(19-29(20-28)34(3,4)5)21-37-14-16-38(17-15-37)24-31(41)42-7-2/h8-10,12-13,18-20,27,32H,6-7,11,14-17,21-24H2,1-5H3/t27-,32+/m0/s1
InChIKeyJQCKAWRTACEEOE-QVWWMRLHSA-N
MW639.68 g/mol
LogP6.07
Rot. Bonds11

About ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate (PubChem CID 70988940) has the molecular formula C34H47BrN4O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate
PubChem CID70988940
Molecular FormulaC34H47BrN4O3
Molecular Weight639.68 g/mol
Exact Mass638.28
IUPAC Nameethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate
SMILESCCC[C@H]1CN(CC(=O)c2cc(CN3CCN(CC(=O)OCC)CC3)cc(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccccc1
InChIInChI=1S/C34H47BrN4O3/c1-6-11-27-22-39(33(36-35)32(27)26-12-9-8-10-13-26)23-30(40)28-18-25(19-29(20-28)34(3,4)5)21-37-14-16-38(17-15-37)24-31(41)42-7-2/h8-10,12-13,18-20,27,32H,6-7,11,14-17,21-24H2,1-5H3/t27-,32+/m0/s1
InChIKeyJQCKAWRTACEEOE-QVWWMRLHSA-N
XLogP6.07
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

2-[(3S,4R)-2-bromoimino-4-(hydroxymethyl)-3-phenylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486217
N-[4-[(3S,4R)-2-bromoimino-1-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-4-propylpyrrolidin-3-yl]phenyl]acetamide
CID 173486274
2-[(3R,4S)-3-benzyl-2-bromoimino-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486254
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
2-[(3R,4S)-2-bromoimino-3-propan-2-yl-4-propylpyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486335
2-[(3R,4R)-3-benzyl-2-bromoimino-4-(methoxymethyl)pyrrolidin-1-yl]-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 173486284
2-(3-benzyl-2-methylimino-4-propylpyrrolidin-1-yl)-1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone;hydrobromide
CID 87652114
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
ethyl 2-(4-tritylpiperazin-1-yl)acetate
CID 10158732
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
2-[2-tert-butyl-6-(dimethylamino)-4-[2-(2-imino-3-phenyl-4-propylpyrrolidin-1-yl)acetyl]phenoxy]acetic acid
CID 69006454
2-[4-[[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(1-methoxypropyl)-1H-isoindol-2-yl]acetyl]phenyl]methyl]piperazin-1-yl]acetic acid;hydrobromide
CID 69461493

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate (CID 70988940) is ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate is CCC[C@H]1CN(CC(=O)c2cc(CN3CCN(CC(=O)OCC)CC3)cc(C(C)(C)C)c2)C(=NBr)[C@@H]1c1ccccc1.
What is the InChIKey of ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is JQCKAWRTACEEOE-QVWWMRLHSA-N. The full InChI is InChI=1S/C34H47BrN4O3/c1-6-11-27-22-39(33(36-35)32(27)26-12-9-8-10-13-26)23-30(40)28-18-25(19-29(20-28)34(3,4)5)21-37-14-16-38(17-15-37)24-31(41)42-7-2/h8-10,12-13,18-20,27,32H,6-7,11,14-17,21-24H2,1-5H3/t27-,32+/m0/s1.
What are the key properties of ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 639.68 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[2-[(3S,4R)-2-bromoimino-3-phenyl-4-propylpyrrolidin-1-yl]acetyl]-5-tert-butylphenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 70988940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).