methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate

C20H29BrN2O3 — CID 4661436

IUPACmethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H29BrN2O3/c1-14(2)11-18(20(25)26-3)22-19(24)16-7-9-23(10-8-16)13-15-5-4-6-17(21)12-15/h4-6,12,14,16,18H,7-11,13H2,1-3H3,(H,22,24)
InChIKeyTXJQRPZWCMZTEG-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.37
Rot. Bonds7

About methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate

methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate (PubChem CID 4661436) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
PubChem CID4661436
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Namemethyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1
InChIInChI=1S/C20H29BrN2O3/c1-14(2)11-18(20(25)26-3)22-19(24)16-7-9-23(10-8-16)13-15-5-4-6-17(21)12-15/h4-6,12,14,16,18H,7-11,13H2,1-3H3,(H,22,24)
InChIKeyTXJQRPZWCMZTEG-UHFFFAOYSA-N
XLogP3.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 3626863
1-[(3-bromophenyl)methyl]-N-propan-2-ylpiperidine-4-carboxamide;oxalic acid
CID 163328458
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
ethyl 4-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 43919856
N-[[1-[(3-bromophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-1-amine
CID 62591878
1-[(4-bromophenyl)methyl]-N-(3-methyl-1-phenylbutyl)piperidine-4-carboxamide
CID 46776584
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
1-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carbohydrazide
CID 54848162
N-(4-bromo-3-chlorophenyl)-1-[(3-bromophenyl)methyl]piperidine-4-carboxamide
CID 43924887
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-(4-methoxyphenyl)-3-methylbutyl]piperidine-4-carboxamide
CID 43927269
[1-[(3-bromophenyl)methyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 1096603
methyl 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
CID 79005645

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate (CID 4661436) is methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CCN(Cc2cccc(Br)c2)CC1.
What is the InChIKey of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
The InChIKey is TXJQRPZWCMZTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-14(2)11-18(20(25)26-3)22-19(24)16-7-9-23(10-8-16)13-15-5-4-6-17(21)12-15/h4-6,12,14,16,18H,7-11,13H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate has a molecular weight of 425.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 4661436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).