ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate

C12H20ClN3O4 — CID 43328963

IUPACethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H20ClN3O4/c1-3-20-12(19)16-6-4-9(5-7-16)14-11(18)15-10(17)8(2)13/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18)
InChIKeyBPJGNSYGUQNQMO-UHFFFAOYSA-N
MW305.76 g/mol
LogP1.06
Rot. Bonds3

About ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate

ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate (PubChem CID 43328963) has the molecular formula C12H20ClN3O4 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
PubChem CID43328963
Molecular FormulaC12H20ClN3O4
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Nameethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NC(=O)C(C)Cl)CC1
InChIInChI=1S/C12H20ClN3O4/c1-3-20-12(19)16-6-4-9(5-7-16)14-11(18)15-10(17)8(2)13/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18)
InChIKeyBPJGNSYGUQNQMO-UHFFFAOYSA-N
XLogP1.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
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CID 108989873
ethyl 4-[[(2S)-2-aminopentanoyl]amino]piperidine-1-carboxylate
CID 93255529
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
2-chloro-N-(cyclohexylcarbamoyl)propanamide
CID 3827198
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 43086420
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-[(3-hydroxy-3-methylbutan-2-yl)amino]piperidine-1-carboxylate
CID 65333122
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-[2-(cyclopropylcarbamoylamino)acetyl]piperazine-1-carboxylate
CID 110305640

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate (CID 43328963) is ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NC(=O)C(C)Cl)CC1.
What is the InChIKey of ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate?
The InChIKey is BPJGNSYGUQNQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O4/c1-3-20-12(19)16-6-4-9(5-7-16)14-11(18)15-10(17)8(2)13/h8-9H,3-7H2,1-2H3,(H2,14,15,17,18).
What are the key properties of ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate?
ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate is sourced from PubChem (CID 43328963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).