[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate

C13H16NO4S- — CID 174955964

IUPAC[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CS(=O)[O-])C1
InChIInChI=1S/C13H17NO4S/c15-13(18-9-11-4-2-1-3-5-11)14-7-6-12(8-14)10-19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1/t12-/m0/s1
InChIKeyLOLDCVFYVJGWEB-LBPRGKRZSA-M
MW282.34 g/mol
LogP1.52
Rot. Bonds4

About [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate

[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate (PubChem CID 174955964) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate.

Molecular Properties

Compound Name[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
PubChem CID174955964
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
SMILESO=C(OCc1ccccc1)N1CC[C@H](CS(=O)[O-])C1
InChIInChI=1S/C13H17NO4S/c15-13(18-9-11-4-2-1-3-5-11)14-7-6-12(8-14)10-19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1/t12-/m0/s1
InChIKeyLOLDCVFYVJGWEB-LBPRGKRZSA-M
XLogP1.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510
1-phenylmethoxycarbonylpiperidine-4-sulfinate
CID 68893501
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564552
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate?
The IUPAC name of [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate (CID 174955964) is [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate.
What is the SMILES notation for [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate?
The canonical SMILES for [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate is O=C(OCc1ccccc1)N1CC[C@H](CS(=O)[O-])C1.
What is the InChIKey of [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate?
The InChIKey is LOLDCVFYVJGWEB-LBPRGKRZSA-M. The full InChI is InChI=1S/C13H17NO4S/c15-13(18-9-11-4-2-1-3-5-11)14-7-6-12(8-14)10-19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1/t12-/m0/s1.
What are the key properties of [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate?
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate has a molecular weight of 282.34 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate is sourced from PubChem (CID 174955964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).