(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine

C19H33FN2OSi — CID 123855090

IUPAC(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine
SMILESCN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(F)c1
InChIInChI=1S/C19H33FN2OSi/c1-19(2,3)24(5,6)23-17-10-11-22(13-17)14-18(21-4)15-8-7-9-16(20)12-15/h7-9,12,17-18,21H,10-11,13-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyNIDMQPMPSUMPHF-ZWKOTPCHSA-N
MW352.57 g/mol
LogP4.18
Rot. Bonds6

About (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine

(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine (PubChem CID 123855090) has the molecular formula C19H33FN2OSi and a molecular weight of 352.57 g/mol. Its IUPAC name is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine
PubChem CID123855090
Molecular FormulaC19H33FN2OSi
Molecular Weight352.57 g/mol
Exact Mass352.23
IUPAC Name(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine
SMILESCN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(F)c1
InChIInChI=1S/C19H33FN2OSi/c1-19(2,3)24(5,6)23-17-10-11-22(13-17)14-18(21-4)15-8-7-9-16(20)12-15/h7-9,12,17-18,21H,10-11,13-14H2,1-6H3/t17-,18+/m0/s1
InChIKeyNIDMQPMPSUMPHF-ZWKOTPCHSA-N
XLogP4.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine?
The IUPAC name of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine (CID 123855090) is (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine?
The canonical SMILES for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine is CN[C@H](CN1CC[C@H](O[Si](C)(C)C(C)(C)C)C1)c1cccc(F)c1.
What is the InChIKey of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine?
The InChIKey is NIDMQPMPSUMPHF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H33FN2OSi/c1-19(2,3)24(5,6)23-17-10-11-22(13-17)14-18(21-4)15-8-7-9-16(20)12-15/h7-9,12,17-18,21H,10-11,13-14H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine?
(1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine has a molecular weight of 352.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-1-(3-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 123855090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).