benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate

C33H50N4O4 — CID 159940810

IUPACbenzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
SMILESCCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1.NCN1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O2.C14H20N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16;15-11-16-9-5-4-8-13(16)14(17)18-10-12-6-2-1-3-7-12/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3;1-3,6-7,13H,4-5,8-11,15H2/t17-;13-/m00/s1
InChIKeyOAVVHSCCVWJJIA-MDXUFSKKSA-N
MW566.79 g/mol
LogP4.82
Rot. Bonds11

About benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate

benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate (PubChem CID 159940810) has the molecular formula C33H50N4O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
PubChem CID159940810
Molecular FormulaC33H50N4O4
Molecular Weight566.79 g/mol
Exact Mass566.38
IUPAC Namebenzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
SMILESCCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1.NCN1CCCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H30N2O2.C14H20N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16;15-11-16-9-5-4-8-13(16)14(17)18-10-12-6-2-1-3-7-12/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3;1-3,6-7,13H,4-5,8-11,15H2/t17-;13-/m00/s1
InChIKeyOAVVHSCCVWJJIA-MDXUFSKKSA-N
XLogP4.82
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.79
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate
CID 59049648
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
ethyl (2S)-1-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-2-carboxylate
CID 138628046
benzyl 1-[2-(ethylcarbamoylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 56804335
benzyl (2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propyl]pyrrolidine-2-carboxylate
CID 101460182
benzyl (2S)-1-but-3-ynylpyrrolidine-2-carboxylate
CID 10061025
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
ethyl 1-(phenylmethoxyamino)piperidine-2-carboxylate
CID 171060032

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate (CID 159940810) is benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate is CCC(C)(C)NCN1CCCC[C@H]1C(=O)OCc1ccccc1.NCN1CCCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
The InChIKey is OAVVHSCCVWJJIA-MDXUFSKKSA-N. The full InChI is InChI=1S/C19H30N2O2.C14H20N2O2/c1-4-19(2,3)20-15-21-13-9-8-12-17(21)18(22)23-14-16-10-6-5-7-11-16;15-11-16-9-5-4-8-13(16)14(17)18-10-12-6-2-1-3-7-12/h5-7,10-11,17,20H,4,8-9,12-15H2,1-3H3;1-3,6-7,13H,4-5,8-11,15H2/t17-;13-/m00/s1.
What are the key properties of benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate?
benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate has a molecular weight of 566.79 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(aminomethyl)piperidine-2-carboxylate;benzyl (2S)-1-[(2-methylbutan-2-ylamino)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 159940810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).