1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C17H29N3O5 — CID 11494131

IUPAC1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C17H29N3O5/c1-16(2,3)25-15(24)20-11-9-19(10-12-20)14(23)18-17(13(21)22)7-5-4-6-8-17/h4-12H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyUPOLZWOGJQZPSI-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.04
Rot. Bonds2

About 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 11494131) has the molecular formula C17H29N3O5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID11494131
Molecular FormulaC17H29N3O5
Molecular Weight355.44 g/mol
Exact Mass355.21
IUPAC Name1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C17H29N3O5/c1-16(2,3)25-15(24)20-11-9-19(10-12-20)14(23)18-17(13(21)22)7-5-4-6-8-17/h4-12H2,1-3H3,(H,18,23)(H,21,22)
InChIKeyUPOLZWOGJQZPSI-UHFFFAOYSA-N
XLogP2.04
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 11494131) is 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCN(C(=O)NC2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UPOLZWOGJQZPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O5/c1-16(2,3)25-15(24)20-11-9-19(10-12-20)14(23)18-17(13(21)22)7-5-4-6-8-17/h4-12H2,1-3H3,(H,18,23)(H,21,22).
What are the key properties of 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11494131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).