methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate

C16H23NO2 — CID 123295054

IUPACmethyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)Cc2cccc(N)c2)C1
InChIInChI=1S/C16H23NO2/c1-11(8-12-4-3-5-15(17)9-12)13-6-7-14(10-13)16(18)19-2/h3-5,9,11,13-14H,6-8,10,17H2,1-2H3
InChIKeyRSTAZGAUIKXYQX-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.04
Rot. Bonds4

About methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate

methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate (PubChem CID 123295054) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
PubChem CID123295054
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Namemethyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1CCC(C(C)Cc2cccc(N)c2)C1
InChIInChI=1S/C16H23NO2/c1-11(8-12-4-3-5-15(17)9-12)13-6-7-14(10-13)16(18)19-2/h3-5,9,11,13-14H,6-8,10,17H2,1-2H3
InChIKeyRSTAZGAUIKXYQX-UHFFFAOYSA-N
XLogP3.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate (CID 123295054) is methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate is COC(=O)C1CCC(C(C)Cc2cccc(N)c2)C1.
What is the InChIKey of methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate?
The InChIKey is RSTAZGAUIKXYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(8-12-4-3-5-15(17)9-12)13-6-7-14(10-13)16(18)19-2/h3-5,9,11,13-14H,6-8,10,17H2,1-2H3.
What are the key properties of methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate?
methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate has a molecular weight of 261.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(3-aminophenyl)propan-2-yl]cyclopentane-1-carboxylate is sourced from PubChem (CID 123295054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).