benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate

C18H27N3O2 — CID 66564376

IUPACbenzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESNCCN(CC1CCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C18H27N3O2/c19-9-11-20(17-6-7-17)12-16-8-10-21(13-16)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2
InChIKeyARRZYMAJRWRFKB-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.07
Rot. Bonds7

About benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate

benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 66564376) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID66564376
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namebenzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESNCCN(CC1CCN(C(=O)OCc2ccccc2)C1)C1CC1
InChIInChI=1S/C18H27N3O2/c19-9-11-20(17-6-7-17)12-16-8-10-21(13-16)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2
InChIKeyARRZYMAJRWRFKB-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 96552706
benzyl (2R)-2-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 96552351
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564552
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate (CID 66564376) is benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate is NCCN(CC1CCN(C(=O)OCc2ccccc2)C1)C1CC1.
What is the InChIKey of benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ARRZYMAJRWRFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c19-9-11-20(17-6-7-17)12-16-8-10-21(13-16)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2.
What are the key properties of benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate?
benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 317.43 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 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).