methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate

C19H28N2O3 — CID 943798

IUPACmethyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C19H28N2O3/c1-14(2)17(18(22)24-3)20-19(23)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyDGVVTULEXIRCQA-KRWDZBQOSA-N
MW332.44 g/mol
LogP2.85
Rot. Bonds5

About methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate

methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate (PubChem CID 943798) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
PubChem CID943798
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C
InChIInChI=1S/C19H28N2O3/c1-14(2)17(18(22)24-3)20-19(23)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeyDGVVTULEXIRCQA-KRWDZBQOSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate (CID 943798) is methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N1CCC(Cc2ccccc2)CC1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
The InChIKey is DGVVTULEXIRCQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)17(18(22)24-3)20-19(23)21-11-9-16(10-12-21)13-15-7-5-4-6-8-15/h4-8,14,16-17H,9-13H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate has a molecular weight of 332.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-benzylpiperidine-1-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 943798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).