benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate

C20H31N3O3 — CID 96552735

IUPACbenzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-15(2)18(21)19(24)22(3)13-17-11-7-8-12-23(17)20(25)26-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,7-8,11-14,21H2,1-3H3/t17-,18+/m1/s1
InChIKeyQMPNPMKRMUEVPO-MSOLQXFVSA-N
MW361.49 g/mol
LogP2.62
Rot. Bonds6

About benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate

benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 96552735) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID96552735
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Namebenzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H31N3O3/c1-15(2)18(21)19(24)22(3)13-17-11-7-8-12-23(17)20(25)26-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,7-8,11-14,21H2,1-3H3/t17-,18+/m1/s1
InChIKeyQMPNPMKRMUEVPO-MSOLQXFVSA-N
XLogP2.62
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564868
benzyl 2-[[(2-aminoacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564799
benzyl 2-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564724
benzyl (2S)-2-[[(2-aminoacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564793
benzyl (2R)-2-[[[(2S)-2-aminopropanoyl]-propan-2-ylamino]methyl]pyrrolidine-1-carboxylate
CID 96552692
benzyl (2S)-2-[[(2-chloroacetyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 66564718
2-[ethyl-[[(2S)-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]amino]acetic acid
CID 96552254
benzyl (2S)-2-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552658
benzyl 2-[(2-aminopropanoylamino)methyl]piperidine-1-carboxylate
CID 77143732
benzyl N-[[(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]methyl]-N-methylcarbamate
CID 96554000
benzyl (2R)-2-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552293
benzyl 2-[[2-aminoethyl(ethyl)amino]methyl]piperidine-1-carboxylate
CID 66564351

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate (CID 96552735) is benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate is CC(C)[C@H](N)C(=O)N(C)C[C@H]1CCCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is QMPNPMKRMUEVPO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15(2)18(21)19(24)22(3)13-17-11-7-8-12-23(17)20(25)26-14-16-9-5-4-6-10-16/h4-6,9-10,15,17-18H,7-8,11-14,21H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate?
benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 361.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[[[(2S)-2-amino-3-methylbutanoyl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).