ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate

C18H29N3O3 — CID 164629582

IUPACethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)Cc1c(C)n[nH]c1C)C1CCCCCC1
InChIInChI=1S/C18H29N3O3/c1-4-24-18(23)17(14-9-7-5-6-8-10-14)19-16(22)11-15-12(2)20-21-13(15)3/h14,17H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t17-/m0/s1
InChIKeyGOOVQUMSFTYYRL-KRWDZBQOSA-N
MW335.45 g/mol
LogP2.59
Rot. Bonds6

About ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate

ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate (PubChem CID 164629582) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate
PubChem CID164629582
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate
SMILESCCOC(=O)[C@@H](NC(=O)Cc1c(C)n[nH]c1C)C1CCCCCC1
InChIInChI=1S/C18H29N3O3/c1-4-24-18(23)17(14-9-7-5-6-8-10-14)19-16(22)11-15-12(2)20-21-13(15)3/h14,17H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t17-/m0/s1
InChIKeyGOOVQUMSFTYYRL-KRWDZBQOSA-N
XLogP2.59
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate?
The IUPAC name of ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate (CID 164629582) is ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate is CCOC(=O)[C@@H](NC(=O)Cc1c(C)n[nH]c1C)C1CCCCCC1.
What is the InChIKey of ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate?
The InChIKey is GOOVQUMSFTYYRL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-24-18(23)17(14-9-7-5-6-8-10-14)19-16(22)11-15-12(2)20-21-13(15)3/h14,17H,4-11H2,1-3H3,(H,19,22)(H,20,21)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate?
ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate has a molecular weight of 335.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-cycloheptyl-2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]acetate is sourced from PubChem (CID 164629582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).