benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate

C14H19NO4 — CID 142802088

IUPACbenzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C[C@@H]1OC
InChIInChI=1S/C14H19NO4/c1-17-12-8-15(9-13(12)18-2)14(16)19-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyPOZQTSVBFIYXQI-UEWDXFNNSA-N
MW265.31 g/mol
LogP1.67
Rot. Bonds4

About benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate

benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate (PubChem CID 142802088) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
PubChem CID142802088
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namebenzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OCc2ccccc2)C[C@@H]1OC
InChIInChI=1S/C14H19NO4/c1-17-12-8-15(9-13(12)18-2)14(16)19-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1
InChIKeyPOZQTSVBFIYXQI-UEWDXFNNSA-N
XLogP1.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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 3-methoxy-4-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 130892793
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 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
benzyl (3R,4S,5S)-4-acetyloxy-3-methoxy-5-phenylmethoxypiperidine-1-carboxylate
CID 42639035
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate (CID 142802088) is benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate is COC1CN(C(=O)OCc2ccccc2)C[C@@H]1OC.
What is the InChIKey of benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate?
The InChIKey is POZQTSVBFIYXQI-UEWDXFNNSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-12-8-15(9-13(12)18-2)14(16)19-10-11-6-4-3-5-7-11/h3-7,12-13H,8-10H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate?
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 142802088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).