tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

C28H30ClN3O4 — CID 156563237

IUPACtert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1c(Cl)cc(N=C(c2ccccc2)c2ccccc2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H30ClN3O4/c1-28(2,3)36-27(33)32-16-15-21(18-32)35-26-25(34-4)22(29)17-23(31-26)30-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21H,15-16,18H2,1-4H3/t21-/m0/s1
InChIKeyKCWTYRNPDVVDEJ-NRFANRHFSA-N
MW508.02 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (PubChem CID 156563237) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
PubChem CID156563237
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Nametert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1c(Cl)cc(N=C(c2ccccc2)c2ccccc2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H30ClN3O4/c1-28(2,3)36-27(33)32-16-15-21(18-32)35-26-25(34-4)22(29)17-23(31-26)30-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21H,15-16,18H2,1-4H3/t21-/m0/s1
InChIKeyKCWTYRNPDVVDEJ-NRFANRHFSA-N
XLogP6.30
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl (3R)-3-(3-methoxyquinoxalin-2-yl)oxypiperidine-1-carboxylate
CID 71648506
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 141379326
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl (3R)-3-[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxypyrrolidine-1-carboxylate
CID 136597035
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl (3S)-3-(3-cyano-8-fluoroisoquinolin-1-yl)oxypyrrolidine-1-carboxylate
CID 90387435
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate (CID 156563237) is tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is COc1c(Cl)cc(N=C(c2ccccc2)c2ccccc2)nc1O[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is KCWTYRNPDVVDEJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-28(2,3)36-27(33)32-16-15-21(18-32)35-26-25(34-4)22(29)17-23(31-26)30-24(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21H,15-16,18H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(benzhydrylideneamino)-4-chloro-3-methoxy-2-pyridinyl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156563237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).