[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine

C16H26N2O3S — CID 120765764

IUPAC[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
SMILESCC(C)OCCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H26N2O3S/c1-13(2)21-8-9-22(19,20)18-11-15(10-17)16(12-18)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,17H2,1-2H3/t15-,16+/m1/s1
InChIKeyGJCPAZCPUUJNKN-CVEARBPZSA-N
MW326.46 g/mol
LogP1.42
Rot. Bonds7

About [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine

[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine (PubChem CID 120765764) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
PubChem CID120765764
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine
SMILESCC(C)OCCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C16H26N2O3S/c1-13(2)21-8-9-22(19,20)18-11-15(10-17)16(12-18)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,17H2,1-2H3/t15-,16+/m1/s1
InChIKeyGJCPAZCPUUJNKN-CVEARBPZSA-N
XLogP1.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-(2-methylsulfonylethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766071
[(3R,4R)-1-(cyclopropylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120765936
[(3R,4R)-4-phenyl-1-(4-propan-2-yloxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765631
[(3R,4R)-1-(cyclopentylmethylsulfonyl)-4-phenylpyrrolidin-3-yl]methanamine
CID 120876832
[(3R,4R)-1-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120766286
[(3R,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
[(3R,4R)-4-phenyl-1-(2-propan-2-ylsulfonylethyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 120758596
(3R,4R)-3-(aminomethyl)-N-benzyl-N-ethyl-4-phenylpyrrolidine-1-sulfonamide;hydrochloride
CID 120766217
methyl 3-[[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120765840
[(3R,4R)-1-(4-ethylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120765835
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
CID 120765702
[(3R,4R)-1-(4-ethoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120766267

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine (CID 120765764) is [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine is CC(C)OCCS(=O)(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine?
The InChIKey is GJCPAZCPUUJNKN-CVEARBPZSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-13(2)21-8-9-22(19,20)18-11-15(10-17)16(12-18)14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,17H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine?
[(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine has a molecular weight of 326.46 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-phenyl-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120765764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).