ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

C14H27N4O4+ — CID 8931970

IUPACethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NC(=O)N[C@H](C)CC)CC1
InChIInChI=1S/C14H26N4O4/c1-4-11(3)15-13(20)16-12(19)10-17-6-8-18(9-7-17)14(21)22-5-2/h11H,4-10H2,1-3H3,(H2,15,16,19,20)/p+1/t11-/m1/s1
InChIKeyGEYCKXZDDUTMCI-LLVKDONJSA-O
MW315.39 g/mol
LogP-1.03
Rot. Bonds5

About ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate

ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (PubChem CID 8931970) has the molecular formula C14H27N4O4+ and a molecular weight of 315.39 g/mol. Its IUPAC name is ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
PubChem CID8931970
Molecular FormulaC14H27N4O4+
Molecular Weight315.39 g/mol
Exact Mass315.20
IUPAC Nameethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CC(=O)NC(=O)N[C@H](C)CC)CC1
InChIInChI=1S/C14H26N4O4/c1-4-11(3)15-13(20)16-12(19)10-17-6-8-18(9-7-17)14(21)22-5-2/h11H,4-10H2,1-3H3,(H2,15,16,19,20)/p+1/t11-/m1/s1
InChIKeyGEYCKXZDDUTMCI-LLVKDONJSA-O
XLogP-1.03
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

N-[[(2R)-butan-2-yl]carbamoyl]-2-morpholin-4-ium-4-ylacetamide
CID 8903819
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8690331
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9257283
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]acetamide
CID 8007055
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9259105
ethyl 4-[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8931990
ethyl 4-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932305
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8757908
ethyl 4-[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8544178
ethyl 4-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 8932294

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate (CID 8931970) is ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CC(=O)NC(=O)N[C@H](C)CC)CC1.
What is the InChIKey of ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
The InChIKey is GEYCKXZDDUTMCI-LLVKDONJSA-O. The full InChI is InChI=1S/C14H26N4O4/c1-4-11(3)15-13(20)16-12(19)10-17-6-8-18(9-7-17)14(21)22-5-2/h11H,4-10H2,1-3H3,(H2,15,16,19,20)/p+1/t11-/m1/s1.
What are the key properties of ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate has a molecular weight of 315.39 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 8931970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).