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

C27H31NO5S — CID 54242362

IUPAC2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3ccc4ccccc4c3)C2)c1
InChIInChI=1S/C27H31NO5S/c1-20(2)33-25-10-6-9-23(18-25)26(29)28-15-13-27(19-28,14-16-32-34(3,30)31)24-12-11-21-7-4-5-8-22(21)17-24/h4-12,17-18,20H,13-16,19H2,1-3H3/t27-/m1/s1
InChIKeyQQXFVARBVFZVOU-HHHXNRCGSA-N
MW481.61 g/mol
LogP4.78
Rot. Bonds8

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

2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (PubChem CID 54242362) has the molecular formula C27H31NO5S and a molecular weight of 481.61 g/mol. Its IUPAC name is 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
PubChem CID54242362
Molecular FormulaC27H31NO5S
Molecular Weight481.61 g/mol
Exact Mass481.19
IUPAC Name2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate
SMILESCC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3ccc4ccccc4c3)C2)c1
InChIInChI=1S/C27H31NO5S/c1-20(2)33-25-10-6-9-23(18-25)26(29)28-15-13-27(19-28,14-16-32-34(3,30)31)24-12-11-21-7-4-5-8-22(21)17-24/h4-12,17-18,20H,13-16,19H2,1-3H3/t27-/m1/s1
InChIKeyQQXFVARBVFZVOU-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate (CID 54242362) is 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is CC(C)Oc1cccc(C(=O)N2CC[C@](CCOS(C)(=O)=O)(c3ccc4ccccc4c3)C2)c1.
What is the InChIKey of 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
The InChIKey is QQXFVARBVFZVOU-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31NO5S/c1-20(2)33-25-10-6-9-23(18-25)26(29)28-15-13-27(19-28,14-16-32-34(3,30)31)24-12-11-21-7-4-5-8-22(21)17-24/h4-12,17-18,20H,13-16,19H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(3S)-3-naphthalen-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate?
2-[(3S)-3-naphthalen-2-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-2-yl-1-(3-propan-2-yloxybenzoyl)pyrrolidin-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 54242362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).