ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate

C16H29N3O2 — CID 106488707

IUPACethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccn(C(C)CC)n1)C(C)C
InChIInChI=1S/C16H29N3O2/c1-6-13(5)19-9-8-14(18-19)10-16(11-17,12(3)4)15(20)21-7-2/h8-9,12-13H,6-7,10-11,17H2,1-5H3
InChIKeyHWNDCEXKRNSWLJ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.56
Rot. Bonds8

About ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate

ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate (PubChem CID 106488707) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
PubChem CID106488707
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nameethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
SMILESCCOC(=O)C(CN)(Cc1ccn(C(C)CC)n1)C(C)C
InChIInChI=1S/C16H29N3O2/c1-6-13(5)19-9-8-14(18-19)10-16(11-17,12(3)4)15(20)21-7-2/h8-9,12-13H,6-7,10-11,17H2,1-5H3
InChIKeyHWNDCEXKRNSWLJ-UHFFFAOYSA-N
XLogP2.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
Ethyl 4,4,4-trifluoro-3-(3-propan-2-ylpyrazol-1-yl)butanoate
CID 132586253
rac-ethyl (3R,4R)-3-fluoro-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidine-3-carboxylate
CID 165604684
ethyl (2S)-2-amino-3-(1-methylpyrazol-3-yl)propanoate
CID 53680970
ethyl 3-(1-methyl-1H-pyrazol-5-yl)propanoate
CID 66321257
Ethyl 2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxylate
CID 89239539
trans-ethyl (1S,2S)-2-(1-methylpyrazol-3-yl)cyclopropane-1-carboxylate
CID 89261279
1-O-tert-butyl 4-O-ethyl 3-(2-propan-2-ylpyrazol-3-yl)piperidine-1,4-dicarboxylate
CID 90407835
(3S,4R)-3-(2-propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
CID 90409307
3-(2-Propan-2-ylpyrazol-3-yl)oxane-4-carboxylic acid
CID 90409330
Ethyl 2-(2-propan-2-ylpyrazol-3-yl)cyclopentane-1-carboxylate
CID 90428300
(+/-) (3S,4R)-ethyl 3-(1-isopropyl-1H-pyrazol-5-yl)tetrahydro-2H-pyran-4-carboxylate
CID 90444162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate (CID 106488707) is ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate is CCOC(=O)C(CN)(Cc1ccn(C(C)CC)n1)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate?
The InChIKey is HWNDCEXKRNSWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-6-13(5)19-9-8-14(18-19)10-16(11-17,12(3)4)15(20)21-7-2/h8-9,12-13H,6-7,10-11,17H2,1-5H3.
What are the key properties of ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate?
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate has a molecular weight of 295.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate is sourced from PubChem (CID 106488707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).