benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate

C18H27N3O3 — CID 66564895

IUPACbenzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
SMILESCC(C)N(C(=O)[C@H](C)N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)21(17(22)14(3)19)16-9-10-20(11-16)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16+/m0/s1
InChIKeyVJVKIBGBZNNWJW-GOEBONIOSA-N
MW333.43 g/mol
LogP1.98
Rot. Bonds5

About benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate (PubChem CID 66564895) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
PubChem CID66564895
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebenzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate
SMILESCC(C)N(C(=O)[C@H](C)N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H27N3O3/c1-13(2)21(17(22)14(3)19)16-9-10-20(11-16)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16+/m0/s1
InChIKeyVJVKIBGBZNNWJW-GOEBONIOSA-N
XLogP1.98
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl (3S)-3-[[[(2S)-2-aminopropanoyl]-cyclopropylamino]methyl]pyrrolidine-1-carboxylate
CID 96552706
2-[methyl-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66563946
benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
CID 66564312
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3R)-3-[2-hydroxyethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564317
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate (CID 66564895) is benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate is CC(C)N(C(=O)[C@H](C)N)[C@@H]1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate?
The InChIKey is VJVKIBGBZNNWJW-GOEBONIOSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)21(17(22)14(3)19)16-9-10-20(11-16)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate?
benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[[(2S)-2-aminopropanoyl]-propan-2-ylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66564895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).