1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone

C17H23NO3 — CID 129356588

IUPAC1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CC[C@H](OCC2CC2)C1
InChIInChI=1S/C17H23NO3/c19-17(13-20-11-14-4-2-1-3-5-14)18-9-8-16(10-18)21-12-15-6-7-15/h1-5,15-16H,6-13H2/t16-/m0/s1
InChIKeyFOCPAVRKBQRLAX-INIZCTEOSA-N
MW289.37 g/mol
LogP2.23
Rot. Bonds7

About 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone

1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone (PubChem CID 129356588) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone
PubChem CID129356588
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1CC[C@H](OCC2CC2)C1
InChIInChI=1S/C17H23NO3/c19-17(13-20-11-14-4-2-1-3-5-14)18-9-8-16(10-18)21-12-15-6-7-15/h1-5,15-16H,6-13H2/t16-/m0/s1
InChIKeyFOCPAVRKBQRLAX-INIZCTEOSA-N
XLogP2.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone (CID 129356588) is 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CC[C@H](OCC2CC2)C1.
What is the InChIKey of 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
The InChIKey is FOCPAVRKBQRLAX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23NO3/c19-17(13-20-11-14-4-2-1-3-5-14)18-9-8-16(10-18)21-12-15-6-7-15/h1-5,15-16H,6-13H2/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone?
1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 289.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 129356588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).