tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C20H26BrClN2O3 — CID 174233727

IUPACtert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N2C[C@@H]3C[C@H]3c3cc(Cl)cc(Br)c32)C[C@@H]1CO
InChIInChI=1S/C20H26BrClN2O3/c1-20(2,3)27-19(26)24-9-13(7-14(24)10-25)23-8-11-4-15(11)16-5-12(22)6-17(21)18(16)23/h5-6,11,13-15,25H,4,7-10H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyFNMQGVMFSJHTTM-ZGKBOVNRSA-N
MW457.80 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 174233727) has the molecular formula C20H26BrClN2O3 and a molecular weight of 457.80 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID174233727
Molecular FormulaC20H26BrClN2O3
Molecular Weight457.80 g/mol
Exact Mass456.08
IUPAC Nametert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N2C[C@@H]3C[C@H]3c3cc(Cl)cc(Br)c32)C[C@@H]1CO
InChIInChI=1S/C20H26BrClN2O3/c1-20(2,3)27-19(26)24-9-13(7-14(24)10-25)23-8-11-4-15(11)16-5-12(22)6-17(21)18(16)23/h5-6,11,13-15,25H,4,7-10H2,1-3H3/t11-,13+,14+,15+/m0/s1
InChIKeyFNMQGVMFSJHTTM-ZGKBOVNRSA-N
XLogP4.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.80
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4S)-4-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170429079
tert-butyl (2R,4R)-4-[(1aR,7bS)-4-[2-[(4-tert-butyl-6-oxopyridazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]-6-cyano-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171575033
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidine-1-carboxylate
CID 146223634
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
tert-butyl (2R,4S)-4-[(1aS,7bR)-6-cyano-4-[2-[[4-(1-methylcyclopropyl)-6-oxopyridazin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 171575215
tert-butyl (2S,4S)-4-(2-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 177390217
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl (4S)-4-(3,5-difluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139293916
tert-butyl 3-(8-bromo-6-chloro-3,4-dihydro-2H-quinolin-1-yl)azetidine-1-carboxylate
CID 170428843
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 174233727) is tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N2C[C@@H]3C[C@H]3c3cc(Cl)cc(Br)c32)C[C@@H]1CO.
What is the InChIKey of tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FNMQGVMFSJHTTM-ZGKBOVNRSA-N. The full InChI is InChI=1S/C20H26BrClN2O3/c1-20(2,3)27-19(26)24-9-13(7-14(24)10-25)23-8-11-4-15(11)16-5-12(22)6-17(21)18(16)23/h5-6,11,13-15,25H,4,7-10H2,1-3H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 457.80 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-[(1aR,7bR)-4-bromo-6-chloro-1,1a,2,7b-tetrahydrocyclopropa[c]quinolin-3-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 174233727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).