1-phenylmethoxycarbonylpiperidine-4-sulfinate

C13H16NO4S- — CID 68893501

IUPAC1-phenylmethoxycarbonylpiperidine-4-sulfinate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)[O-])CC1
InChIInChI=1S/C13H17NO4S/c15-13(18-10-11-4-2-1-3-5-11)14-8-6-12(7-9-14)19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1
InChIKeyUYXWEWYKDJKVHW-UHFFFAOYSA-M
MW282.34 g/mol
LogP1.67
Rot. Bonds3

About 1-phenylmethoxycarbonylpiperidine-4-sulfinate

1-phenylmethoxycarbonylpiperidine-4-sulfinate (PubChem CID 68893501) has the molecular formula C13H16NO4S- and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-phenylmethoxycarbonylpiperidine-4-sulfinate.

Molecular Properties

Compound Name1-phenylmethoxycarbonylpiperidine-4-sulfinate
PubChem CID68893501
Molecular FormulaC13H16NO4S-
Molecular Weight282.34 g/mol
Exact Mass282.08
IUPAC Name1-phenylmethoxycarbonylpiperidine-4-sulfinate
SMILESO=C(OCc1ccccc1)N1CCC(S(=O)[O-])CC1
InChIInChI=1S/C13H17NO4S/c15-13(18-10-11-4-2-1-3-5-11)14-8-6-12(7-9-14)19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1
InChIKeyUYXWEWYKDJKVHW-UHFFFAOYSA-M
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.67
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 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(4-iodophenyl)sulfinylpiperidine-1-carboxylate
CID 171775317
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
amino-(1-phenylmethoxycarbonylpiperidin-4-yl)carbamic acid
CID 57102196
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(2-oxoazetidin-1-yl)piperidine-1-carboxylate
CID 134957623

Frequently Asked Questions

What is the IUPAC name of 1-phenylmethoxycarbonylpiperidine-4-sulfinate?
The IUPAC name of 1-phenylmethoxycarbonylpiperidine-4-sulfinate (CID 68893501) is 1-phenylmethoxycarbonylpiperidine-4-sulfinate.
What is the SMILES notation for 1-phenylmethoxycarbonylpiperidine-4-sulfinate?
The canonical SMILES for 1-phenylmethoxycarbonylpiperidine-4-sulfinate is O=C(OCc1ccccc1)N1CCC(S(=O)[O-])CC1.
What is the InChIKey of 1-phenylmethoxycarbonylpiperidine-4-sulfinate?
The InChIKey is UYXWEWYKDJKVHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17NO4S/c15-13(18-10-11-4-2-1-3-5-11)14-8-6-12(7-9-14)19(16)17/h1-5,12H,6-10H2,(H,16,17)/p-1.
What are the key properties of 1-phenylmethoxycarbonylpiperidine-4-sulfinate?
1-phenylmethoxycarbonylpiperidine-4-sulfinate has a molecular weight of 282.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylmethoxycarbonylpiperidine-4-sulfinate is sourced from PubChem (CID 68893501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).