benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate

C18H27N3O2 — CID 96552351

IUPACbenzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESNCCN(C[C@H]1CCCN1C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C18H27N3O2/c19-10-12-20(16-8-9-16)13-17-7-4-11-21(17)18(22)23-14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,19H2/t17-/m1/s1
InChIKeyPUPAJMCYMFHFKD-QGZVFWFLSA-N
MW317.43 g/mol
LogP2.21
Rot. Bonds7

About benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate

benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 96552351) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID96552351
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namebenzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESNCCN(C[C@H]1CCCN1C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C18H27N3O2/c19-10-12-20(16-8-9-16)13-17-7-4-11-21(17)18(22)23-14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,19H2/t17-/m1/s1
InChIKeyPUPAJMCYMFHFKD-QGZVFWFLSA-N
XLogP2.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[cyclopropyl(2-hydroxyethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564329
benzyl (2S)-2-[[2-aminoethyl(ethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564345
benzyl 2-[[2-aminoethyl(ethyl)amino]methyl]piperidine-1-carboxylate
CID 66564351
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357
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 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
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 (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl (2R)-2-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552293

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate (CID 96552351) is benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate is NCCN(C[C@H]1CCCN1C(=O)OCc1ccccc1)C1CC1.
What is the InChIKey of benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is PUPAJMCYMFHFKD-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27N3O2/c19-10-12-20(16-8-9-16)13-17-7-4-11-21(17)18(22)23-14-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,19H2/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96552351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).