benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate

C14H19NO3S — CID 130892793

IUPACbenzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC1CS
InChIInChI=1S/C14H19NO3S/c1-17-13-8-15(7-12(13)10-19)14(16)18-9-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3
InChIKeyPKHVGUFYLWTWTA-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.20
Rot. Bonds4

About benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate

benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 130892793) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID130892793
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namebenzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)CC1CS
InChIInChI=1S/C14H19NO3S/c1-17-13-8-15(7-12(13)10-19)14(16)18-9-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3
InChIKeyPKHVGUFYLWTWTA-UHFFFAOYSA-N
XLogP2.20
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
benzyl 3-fluoro-4-methoxypyrrolidine-1-carboxylate
CID 20746063
benzyl (3S,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3S)-3-hydroxy-4-methoxypyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 160894007
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate (CID 130892793) is benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate is COC1CN(C(=O)OCc2ccccc2)CC1CS.
What is the InChIKey of benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is PKHVGUFYLWTWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-17-13-8-15(7-12(13)10-19)14(16)18-9-11-5-3-2-4-6-11/h2-6,12-13,19H,7-10H2,1H3.
What are the key properties of benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate?
benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 130892793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).