ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate

C16H27N3O4 — CID 45204932

IUPACethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C16H27N3O4/c1-2-23-15(21)10-17-16(22)18-12-9-14(20)19(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,17,18,22)
InChIKeyMXWDKPFZPTVLJW-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.17
Rot. Bonds5

About ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate

ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate (PubChem CID 45204932) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate
PubChem CID45204932
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Nameethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate
SMILESCCOC(=O)CNC(=O)NC1CC(=O)N(C2CCCCCC2)C1
InChIInChI=1S/C16H27N3O4/c1-2-23-15(21)10-17-16(22)18-12-9-14(20)19(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,17,18,22)
InChIKeyMXWDKPFZPTVLJW-UHFFFAOYSA-N
XLogP1.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate?
The IUPAC name of ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate (CID 45204932) is ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate?
The canonical SMILES for ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate is CCOC(=O)CNC(=O)NC1CC(=O)N(C2CCCCCC2)C1.
What is the InChIKey of ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate?
The InChIKey is MXWDKPFZPTVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c1-2-23-15(21)10-17-16(22)18-12-9-14(20)19(11-12)13-7-5-3-4-6-8-13/h12-13H,2-11H2,1H3,(H2,17,18,22).
What are the key properties of ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate?
ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate has a molecular weight of 325.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-cycloheptyl-5-oxopyrrolidin-3-yl)carbamoylamino]acetate is sourced from PubChem (CID 45204932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).