methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate

C18H25NO3 — CID 154880807

IUPACmethyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(OCC2CN2CC2CC2)c1
InChIInChI=1S/C18H25NO3/c1-18(2,17(20)21-3)14-5-4-6-16(9-14)22-12-15-11-19(15)10-13-7-8-13/h4-6,9,13,15H,7-8,10-12H2,1-3H3
InChIKeyHGBIEERQRDPSTI-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.61
Rot. Bonds7

About methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate

methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate (PubChem CID 154880807) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate
PubChem CID154880807
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namemethyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1cccc(OCC2CN2CC2CC2)c1
InChIInChI=1S/C18H25NO3/c1-18(2,17(20)21-3)14-5-4-6-16(9-14)22-12-15-11-19(15)10-13-7-8-13/h4-6,9,13,15H,7-8,10-12H2,1-3H3
InChIKeyHGBIEERQRDPSTI-UHFFFAOYSA-N
XLogP2.61
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenoxy]pyridine
CID 154881059
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408
methyl 2-[3-[(2-chloro-1,3-thiazol-5-yl)methoxy]phenyl]-2-methylpropanoate
CID 167986591
phenyl N-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-N-methylcarbamate
CID 154880998
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
CID 116989106
methyl 2-(cyclopentylamino)-2-(3-methoxyphenyl)propanoate
CID 60998640
N-[4-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]-3-methylphenyl]pyridine-3-carboxamide
CID 154880996
methyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)propanoate
CID 60998071
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
3-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]-4-methylphenyl]pyridine
CID 154881085
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519
1-cyclopropyl-1-(3-ethoxyphenyl)ethanol
CID 58452037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate (CID 154880807) is methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cccc(OCC2CN2CC2CC2)c1.
What is the InChIKey of methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate?
The InChIKey is HGBIEERQRDPSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,17(20)21-3)14-5-4-6-16(9-14)22-12-15-11-19(15)10-13-7-8-13/h4-6,9,13,15H,7-8,10-12H2,1-3H3.
What are the key properties of methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate?
methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate has a molecular weight of 303.40 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[1-(cyclopropylmethyl)aziridin-2-yl]methoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 154880807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).