methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate

C20H30N2O3 — CID 141435143

IUPACmethyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
SMILESCCC(Cc1ccccc1)CC(N)C1(NC(C)=O)CC(C(=O)OC)C1
InChIInChI=1S/C20H30N2O3/c1-4-15(10-16-8-6-5-7-9-16)11-18(21)20(22-14(2)23)12-17(13-20)19(24)25-3/h5-9,15,17-18H,4,10-13,21H2,1-3H3,(H,22,23)
InChIKeyYOBAZHSEUUVILE-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.43
Rot. Bonds8

About methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate

methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate (PubChem CID 141435143) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
PubChem CID141435143
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namemethyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate
SMILESCCC(Cc1ccccc1)CC(N)C1(NC(C)=O)CC(C(=O)OC)C1
InChIInChI=1S/C20H30N2O3/c1-4-15(10-16-8-6-5-7-9-16)11-18(21)20(22-14(2)23)12-17(13-20)19(24)25-3/h5-9,15,17-18H,4,10-13,21H2,1-3H3,(H,22,23)
InChIKeyYOBAZHSEUUVILE-UHFFFAOYSA-N
XLogP2.43
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(1-acetamido-3-benzylpentyl)-3-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylate
CID 141435141
methyl 3-(1-acetamido-3-benzyloctyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylate
CID 141435124
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
CID 70099178
2-ethylbutyl (2R)-2-amino-3-phenylpropanoate
CID 114208438
3-benzyl-1-cyclopropylpentan-1-one
CID 142258959
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
2-amino-N-ethoxy-3-phenylpropanamide
CID 64974799
(2S)-2-amino-N-ethoxy-3-phenylpropanamide
CID 64974630
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
3-benzylpentanoic acid
CID 57185920
methyl 1-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclopropane-1-carboxylate
CID 10587559
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate (CID 141435143) is methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate is CCC(Cc1ccccc1)CC(N)C1(NC(C)=O)CC(C(=O)OC)C1.
What is the InChIKey of methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate?
The InChIKey is YOBAZHSEUUVILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-15(10-16-8-6-5-7-9-16)11-18(21)20(22-14(2)23)12-17(13-20)19(24)25-3/h5-9,15,17-18H,4,10-13,21H2,1-3H3,(H,22,23).
What are the key properties of methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate?
methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-(1-amino-3-benzylpentyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 141435143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).