benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate

C17H27N3O2 — CID 66564345

IUPACbenzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CCN)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-2-19(12-10-18)13-16-9-6-11-20(16)17(21)22-14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14,18H2,1H3/t16-/m0/s1
InChIKeyMLAIDEXCSDRSAA-INIZCTEOSA-N
MW305.42 g/mol
LogP2.07
Rot. Bonds7

About benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564345) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564345
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namebenzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCN(CCN)C[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H27N3O2/c1-2-19(12-10-18)13-16-9-6-11-20(16)17(21)22-14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14,18H2,1H3/t16-/m0/s1
InChIKeyMLAIDEXCSDRSAA-INIZCTEOSA-N
XLogP2.07
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[[2-aminoethyl(ethyl)amino]methyl]piperidine-1-carboxylate
CID 66564351
benzyl (2R)-2-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552293
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96552351
benzyl 2-[[2-hydroxyethyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564283
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl (2R)-2-[[(2-aminoacetyl)-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552631
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2S)-2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564329
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate (CID 66564345) is benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate is CCN(CCN)C[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MLAIDEXCSDRSAA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-2-19(12-10-18)13-16-9-6-11-20(16)17(21)22-14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14,18H2,1H3/t16-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).