benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate

C14H20N2O2 — CID 86674568

IUPACbenzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c1-11(15)13-7-8-16(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3/t11-,13+/m0/s1
InChIKeyNEPJPBHZFOQUDZ-WCQYABFASA-N
MW248.33 g/mol
LogP1.99
Rot. Bonds3

About benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate (PubChem CID 86674568) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
PubChem CID86674568
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namebenzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c1-11(15)13-7-8-16(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3/t11-,13+/m0/s1
InChIKeyNEPJPBHZFOQUDZ-WCQYABFASA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-(5-hydroxy-3-methylpentan-2-yl)piperidine-1-carboxylate
CID 70855943
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 143016187
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-[(1S)-1-(chloroamino)ethyl]piperidine-1-carboxylate
CID 126554184
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
CID 66564895
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate (CID 86674568) is benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate is C[C@H](N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate?
The InChIKey is NEPJPBHZFOQUDZ-WCQYABFASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(15)13-7-8-16(9-13)14(17)18-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10,15H2,1H3/t11-,13+/m0/s1.
What are the key properties of benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86674568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).