3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate

C13H23NO4 — CID 19082956

IUPAC3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate
SMILESCC(=O)OCCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO4/c1-10(15)17-9-5-8-14(11-6-7-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyVRAULROYNBMVPW-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.34
Rot. Bonds5

About 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate

3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate (PubChem CID 19082956) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate
PubChem CID19082956
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate
SMILESCC(=O)OCCCN(C(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C13H23NO4/c1-10(15)17-9-5-8-14(11-6-7-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3
InChIKeyVRAULROYNBMVPW-UHFFFAOYSA-N
XLogP2.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-N-ethylcyclopropylamine
CID 53434834
[Butan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl acetate
CID 102253735
Ethyl 3-[(3-ethoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 9926973
ethyl 3-(N-Boc-N-methylamino)propionate
CID 13896291
3-[Methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate
CID 14480126
N-tert-butoxycarbonyl-3-cyclopropylamino-propanoate
CID 22397312
Ethyl 3-(t-butoxycarbonylcyclopropyl-amino)propionate
CID 22397321
Ethyl n-tert-butoxycarbonyl-3-cyclobutylamino-propanoate
CID 22397325
Methyl 3-[4-methylperoxybutan-2-yl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 59121142
Ethyl 3-{{[(1,1-dimethylethyl)oxy]carbonyl}[3-(ethyloxy)-3-oxopropyl]amino}butanoate
CID 59255995
(tert-Butoxycarbonyl-cyclopropyl-amino)-acetic acid ethyl ester
CID 61601001
tert-butyl N-cyclopropyl-N-propylcarbamate
CID 63789745

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate?
The IUPAC name of 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate (CID 19082956) is 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate.
What is the SMILES notation for 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate?
The canonical SMILES for 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate is CC(=O)OCCCN(C(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate?
The InChIKey is VRAULROYNBMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-10(15)17-9-5-8-14(11-6-7-11)12(16)18-13(2,3)4/h11H,5-9H2,1-4H3.
What are the key properties of 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate?
3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate has a molecular weight of 257.33 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl acetate is sourced from PubChem (CID 19082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).