1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one

C13H16Cl2N2O2 — CID 124699525

IUPAC1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one
SMILESN[C@H]1CCN(C(=O)CCOc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O2/c14-9-5-10(15)7-12(6-9)19-4-2-13(18)17-3-1-11(16)8-17/h5-7,11H,1-4,8,16H2/t11-/m0/s1
InChIKeyBTTLQJCDLUWYHI-NSHDSACASA-N
MW303.19 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one

1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one (PubChem CID 124699525) has the molecular formula C13H16Cl2N2O2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one
PubChem CID124699525
Molecular FormulaC13H16Cl2N2O2
Molecular Weight303.19 g/mol
Exact Mass302.06
IUPAC Name1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one
SMILESN[C@H]1CCN(C(=O)CCOc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C13H16Cl2N2O2/c14-9-5-10(15)7-12(6-9)19-4-2-13(18)17-3-1-11(16)8-17/h5-7,11H,1-4,8,16H2/t11-/m0/s1
InChIKeyBTTLQJCDLUWYHI-NSHDSACASA-N
XLogP2.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one (CID 124699525) is 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one is N[C@H]1CCN(C(=O)CCOc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one?
The InChIKey is BTTLQJCDLUWYHI-NSHDSACASA-N. The full InChI is InChI=1S/C13H16Cl2N2O2/c14-9-5-10(15)7-12(6-9)19-4-2-13(18)17-3-1-11(16)8-17/h5-7,11H,1-4,8,16H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one?
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one has a molecular weight of 303.19 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopyrrolidin-1-yl]-3-(3,5-dichlorophenoxy)propan-1-one is sourced from PubChem (CID 124699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).