benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane

C28H42N4O4 — CID 157491543

IUPACbenzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane
SMILESC.CC(C)NC1CCN(C(=O)OCc2ccccc2)C1.NC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2.C12H16N2O2.CH4/c1-12(2)16-14-8-9-17(10-14)15(18)19-11-13-6-4-3-5-7-13;13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h3-7,12,14,16H,8-11H2,1-2H3;1-5,11H,6-9,13H2;1H4
InChIKeyBXIIJJXALOEZOC-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.39
Rot. Bonds6

About benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane

benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane (PubChem CID 157491543) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Namebenzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane
PubChem CID157491543
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Namebenzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane
SMILESC.CC(C)NC1CCN(C(=O)OCc2ccccc2)C1.NC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H22N2O2.C12H16N2O2.CH4/c1-12(2)16-14-8-9-17(10-14)15(18)19-11-13-6-4-3-5-7-13;13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h3-7,12,14,16H,8-11H2,1-2H3;1-5,11H,6-9,13H2;1H4
InChIKeyBXIIJJXALOEZOC-UHFFFAOYSA-N
XLogP4.39
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
benzyl (3R)-3-(cyclobutylamino)pyrrolidine-1-carboxylate
CID 175852571
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-anilinopyrrolidine-1-carboxylate
CID 171854263
2-[[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]amino]acetic acid
CID 66564221
benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739

Frequently Asked Questions

What is the IUPAC name of benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane?
The IUPAC name of benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane (CID 157491543) is benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane.
What is the SMILES notation for benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane?
The canonical SMILES for benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane is C.CC(C)NC1CCN(C(=O)OCc2ccccc2)C1.NC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane?
The InChIKey is BXIIJJXALOEZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C12H16N2O2.CH4/c1-12(2)16-14-8-9-17(10-14)15(18)19-11-13-6-4-3-5-7-13;13-11-6-7-14(8-11)12(15)16-9-10-4-2-1-3-5-10;/h3-7,12,14,16H,8-11H2,1-2H3;1-5,11H,6-9,13H2;1H4.
What are the key properties of benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane?
benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane has a molecular weight of 498.67 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-aminopyrrolidine-1-carboxylate;benzyl 3-(propan-2-ylamino)pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 157491543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).