4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile

C19H30ClN3OSi — CID 59754265

IUPAC4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(NCC2NCC[C@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C19H30ClN3OSi/c1-13-15(8-7-14(11-21)18(13)20)23-12-16-17(9-10-22-16)24-25(5,6)19(2,3)4/h7-8,16-17,22-23H,9-10,12H2,1-6H3/t16?,17-/m1/s1
InChIKeyQRBUYQFKUUXMRS-ZYMOGRSISA-N
MW380.01 g/mol
LogP4.68
Rot. Bonds5

About 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile

4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile (PubChem CID 59754265) has the molecular formula C19H30ClN3OSi and a molecular weight of 380.01 g/mol. Its IUPAC name is 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile
PubChem CID59754265
Molecular FormulaC19H30ClN3OSi
Molecular Weight380.01 g/mol
Exact Mass379.18
IUPAC Name4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile
SMILESCc1c(NCC2NCC[C@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl
InChIInChI=1S/C19H30ClN3OSi/c1-13-15(8-7-14(11-21)18(13)20)23-12-16-17(9-10-22-16)24-25(5,6)19(2,3)4/h7-8,16-17,22-23H,9-10,12H2,1-6H3/t16?,17-/m1/s1
InChIKeyQRBUYQFKUUXMRS-ZYMOGRSISA-N
XLogP4.68
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.01
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile (CID 59754265) is 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile is Cc1c(NCC2NCC[C@H]2O[Si](C)(C)C(C)(C)C)ccc(C#N)c1Cl.
What is the InChIKey of 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile?
The InChIKey is QRBUYQFKUUXMRS-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H30ClN3OSi/c1-13-15(8-7-14(11-21)18(13)20)23-12-16-17(9-10-22-16)24-25(5,6)19(2,3)4/h7-8,16-17,22-23H,9-10,12H2,1-6H3/t16?,17-/m1/s1.
What are the key properties of 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile?
4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile has a molecular weight of 380.01 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-yl]methylamino]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 59754265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).