[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone

C16H21NO4S — CID 99873496

IUPAC[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17-9-8-15(11-17)22(19,20)12-14-7-4-10-21-14/h1-2,4,7,10,13,15H,3,5-6,8-9,11-12H2/t13-,15+/m0/s1
InChIKeyMZNBVGJWDGPXHG-DZGCQCFKSA-N
MW323.41 g/mol
LogP2.15
Rot. Bonds4

About [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone (PubChem CID 99873496) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
PubChem CID99873496
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone
SMILESO=C([C@H]1CC=CCC1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1
InChIInChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17-9-8-15(11-17)22(19,20)12-14-7-4-10-21-14/h1-2,4,7,10,13,15H,3,5-6,8-9,11-12H2/t13-,15+/m0/s1
InChIKeyMZNBVGJWDGPXHG-DZGCQCFKSA-N
XLogP2.15
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-cyclohex-3-en-1-yl]-[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]methanone
CID 97427527
(4-benzylsulfonylpiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 121022759
1-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]-2-methylpropan-1-one
CID 90590612
1-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 99873503
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 99873509
N-tert-butyl-3-(furan-2-ylmethylsulfonyl)azetidine-1-carboxamide
CID 90594685
(4-tert-butylphenyl)-[4-(furan-2-ylmethylsulfonyl)piperidin-1-yl]methanone
CID 90590625
4-(furan-2-ylmethylsulfonyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 90590668
[(3S)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 99873527
[3-(furan-2-ylmethylsulfonyl)azetidin-1-yl]-(4-methylphenyl)methanone
CID 90594657
3-(furan-2-ylmethylsulfonyl)-N-phenylazetidine-1-carboxamide
CID 90594679
N-(4-tert-butylphenyl)-4-(furan-2-ylmethylsulfonyl)piperidine-1-carboxamide
CID 90590653

Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone (CID 99873496) is [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone is O=C([C@H]1CC=CCC1)N1CC[C@@H](S(=O)(=O)Cc2ccco2)C1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone?
The InChIKey is MZNBVGJWDGPXHG-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(13-5-2-1-3-6-13)17-9-8-15(11-17)22(19,20)12-14-7-4-10-21-14/h1-2,4,7,10,13,15H,3,5-6,8-9,11-12H2/t13-,15+/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone?
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone has a molecular weight of 323.41 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-[(3R)-3-(furan-2-ylmethylsulfonyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 99873496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).