ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid

C19H37N3O3 — CID 156836664

IUPACethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCC.CC(C)C12CCC(NC(=O)N3CCN(C(=O)O)CC3)(CC1)CC2.[H][H]
InChIInChI=1S/C17H29N3O3.C2H6.H2/c1-13(2)16-3-6-17(7-4-16,8-5-16)18-14(21)19-9-11-20(12-10-19)15(22)23;1-2;/h13H,3-12H2,1-2H3,(H,18,21)(H,22,23);1-2H3;1H
InChIKeyMWODRYLTLMYXNP-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.01
Rot. Bonds2

About ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid

ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid (PubChem CID 156836664) has the molecular formula C19H37N3O3 and a molecular weight of 355.52 g/mol. Its IUPAC name is ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Nameethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid
PubChem CID156836664
Molecular FormulaC19H37N3O3
Molecular Weight355.52 g/mol
Exact Mass355.28
IUPAC Nameethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid
SMILESCC.CC(C)C12CCC(NC(=O)N3CCN(C(=O)O)CC3)(CC1)CC2.[H][H]
InChIInChI=1S/C17H29N3O3.C2H6.H2/c1-13(2)16-3-6-17(7-4-16,8-5-16)18-14(21)19-9-11-20(12-10-19)15(22)23;1-2;/h13H,3-12H2,1-2H3,(H,18,21)(H,22,23);1-2H3;1H
InChIKeyMWODRYLTLMYXNP-UHFFFAOYSA-N
XLogP4.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid?
The IUPAC name of ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid (CID 156836664) is ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid?
The canonical SMILES for ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid is CC.CC(C)C12CCC(NC(=O)N3CCN(C(=O)O)CC3)(CC1)CC2.[H][H].
What is the InChIKey of ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid?
The InChIKey is MWODRYLTLMYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.C2H6.H2/c1-13(2)16-3-6-17(7-4-16,8-5-16)18-14(21)19-9-11-20(12-10-19)15(22)23;1-2;/h13H,3-12H2,1-2H3,(H,18,21)(H,22,23);1-2H3;1H.
What are the key properties of ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid?
ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid has a molecular weight of 355.52 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;molecular hydrogen;4-[(4-propan-2-yl-1-bicyclo[2.2.2]octanyl)carbamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 156836664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).