ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate

C27H33N5O7S — CID 18465048

IUPACethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1
InChIInChI=1S/C27H33N5O7S/c1-3-37-25(33)10-7-16-38-24-12-11-22(32-20-28-29-30-32)18-23(24)26(34)31-15-13-27(19-31,14-17-39-40(2,35)36)21-8-5-4-6-9-21/h4-6,8-9,11-12,18,20H,3,7,10,13-17,19H2,1-2H3
InChIKeyDHKMFPVYPMUSOJ-UHFFFAOYSA-N
MW571.66 g/mol
LogP2.53
Rot. Bonds13

About ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate

ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate (PubChem CID 18465048) has the molecular formula C27H33N5O7S and a molecular weight of 571.66 g/mol. Its IUPAC name is ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate
PubChem CID18465048
Molecular FormulaC27H33N5O7S
Molecular Weight571.66 g/mol
Exact Mass571.21
IUPAC Nameethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1
InChIInChI=1S/C27H33N5O7S/c1-3-37-25(33)10-7-16-38-24-12-11-22(32-20-28-29-30-32)18-23(24)26(34)31-15-13-27(19-31,14-17-39-40(2,35)36)21-8-5-4-6-9-21/h4-6,8-9,11-12,18,20H,3,7,10,13-17,19H2,1-2H3
InChIKeyDHKMFPVYPMUSOJ-UHFFFAOYSA-N
XLogP2.53
TPSA142.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl methanesulfonate
CID 15392024
lithium;4-[2-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoic acid;hydride
CID 173233550
[3-(2-hydroxyethyl)-3-phenylpyrrolidin-1-yl]-[2-hydroxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18465036
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidine-4-carbonyl]amino]piperazin-1-yl]acetate
CID 139912457
[1-[2-[(3R)-3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-phenylpiperidin-4-yl]carbamic acid;hydrochloride
CID 70136048
[3-[2-[4-[1-(cyclopropylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18464432
[2-methoxy-5-(tetrazol-1-yl)phenyl]-[3-[2-[4-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone;hydrochloride
CID 18465106
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
ethyl 2-[4-[[1-[2-[3-(3,4-dichlorophenyl)-1-[2-methoxy-5-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethyl]-4-pyridin-3-ylpiperidin-4-yl]carbamoyl]piperazin-1-yl]acetate
CID 54012319
[(3R)-3-[2-[4-[1-[2-(cyclopropylmethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 59902270
[3-[2-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]-[2-methoxy-5-(tetrazol-1-yl)phenyl]methanone
CID 18464657

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate (CID 18465048) is ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(-n2cnnn2)cc1C(=O)N1CCC(CCOS(C)(=O)=O)(c2ccccc2)C1.
What is the InChIKey of ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate?
The InChIKey is DHKMFPVYPMUSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S/c1-3-37-25(33)10-7-16-38-24-12-11-22(32-20-28-29-30-32)18-23(24)26(34)31-15-13-27(19-31,14-17-39-40(2,35)36)21-8-5-4-6-9-21/h4-6,8-9,11-12,18,20H,3,7,10,13-17,19H2,1-2H3.
What are the key properties of ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate?
ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate has a molecular weight of 571.66 g/mol, XLogP of 2.53, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carbonyl]-4-(tetrazol-1-yl)phenoxy]butanoate is sourced from PubChem (CID 18465048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).