methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate

C11H21N3O3 — CID 112753620

IUPACmethyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NCCNC(N)=O)CC1
InChIInChI=1S/C11H21N3O3/c1-17-10(15)8-2-4-9(5-3-8)13-6-7-14-11(12)16/h8-9,13H,2-7H2,1H3,(H3,12,14,16)
InChIKeyRHBCWOPVFRZZID-UHFFFAOYSA-N
MW243.31 g/mol
LogP-0.02
Rot. Bonds5

About methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate

methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate (PubChem CID 112753620) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate
PubChem CID112753620
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Namemethyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NCCNC(N)=O)CC1
InChIInChI=1S/C11H21N3O3/c1-17-10(15)8-2-4-9(5-3-8)13-6-7-14-11(12)16/h8-9,13H,2-7H2,1H3,(H3,12,14,16)
InChIKeyRHBCWOPVFRZZID-UHFFFAOYSA-N
XLogP-0.02
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
Ethyl 4-(ethylamino)cyclohexane-1-carboxylate
CID 57617608
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
Methyl 4-[(2,4-dimethylcyclohexyl)carbamoylamino]cyclohexane-1-carboxylate
CID 75420724
Methyl 4-[(2-fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylate
CID 17859087
methyl 4-[[(2S)-2-aminopropanoyl]amino]cyclohexane-1-carboxylate;2,2,2-trifluoroacetic acid
CID 22880356
methyl 4-[[(2S,4S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 58778414
methyl 4-[[(2S)-2-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406508
methyl 4-[[(3S)-3-fluoropyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 67406509
methyl 4-[[(2S)-4-fluoropyrrolidine-2-carbonyl]amino]cyclohexane-1-carboxylate
CID 163942390
cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate
CID 46217865
cis-methyl (1R,3S)-3-[(1S)-1-acetamidoethyl]cyclohexane-1-carboxylate
CID 46218297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate (CID 112753620) is methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NCCNC(N)=O)CC1.
What is the InChIKey of methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate?
The InChIKey is RHBCWOPVFRZZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-17-10(15)8-2-4-9(5-3-8)13-6-7-14-11(12)16/h8-9,13H,2-7H2,1H3,(H3,12,14,16).
What are the key properties of methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate?
methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate has a molecular weight of 243.31 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(carbamoylamino)ethylamino]cyclohexane-1-carboxylate is sourced from PubChem (CID 112753620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).