2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate

C27H31NO5S — CID 54171643

IUPAC2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3cccc4ccccc34)C2)c1
InChIInChI=1S/C27H31NO5S/c1-20(2)33-23-11-6-10-22(18-23)26(29)28-16-14-27(19-28,15-17-32-34(3,30)31)25-13-7-9-21-8-4-5-12-24(21)25/h4-13,18,20H,14-17,19H2,1-3H3/t27-/m1/s1
InChIKeyOVLOTENAWVGURS-HHHXNRCGSA-N
MW481.61 g/mol
LogP4.78
Rot. Bonds8

About 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate

2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 54171643) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID54171643
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3cccc4ccccc34)C2)c1
InChIInChI=1S/C27H31NO5S/c1-20(2)33-23-11-6-10-22(18-23)26(29)28-16-14-27(19-28,15-17-32-34(3,30)31)25-13-7-9-21-8-4-5-12-24(21)25/h4-13,18,20H,14-17,19H2,1-3H3/t27-/m1/s1
InChIKeyOVLOTENAWVGURS-HHHXNRCGSA-N
XLogP4.78
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 19970124
2-[1-(3,5-dimethoxy-4-methylsulfonyloxybenzoyl)-3-phenylpyrrolidin-3-yl]ethyl methanesulfonate
CID 18464771
(4-hydroxy-4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 81103143
[(3S)-3-naphthalen-2-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 54064221
(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 131691578
piperidin-1-yl-(3-propan-2-yloxyphenyl)methanone
CID 6458312
2-[3-(3,4-dimethylphenyl)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
CID 18464895
[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 63397763
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 22866184
[4-(ethylamino)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62919962
1,1-dimethyl-3-[6-(3-propan-2-yloxybenzoyl)-6-azaspiro[3.4]octan-2-yl]urea
CID 155873855

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 54171643) is 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is CC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3cccc4ccccc34)C2)c1.
What is the InChIKey of 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is OVLOTENAWVGURS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20(2)33-23-11-6-10-22(18-23)26(29)28-16-14-27(19-28,15-17-32-34(3,30)31)25-13-7-9-21-8-4-5-12-24(21)25/h4-13,18,20H,14-17,19H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate has a molecular weight of 481.61 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-naphthalen-1-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54171643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).