tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate

C19H25ClN2O6 — CID 130269483

IUPACtert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(NC(=O)OCC2CCN(C(=O)OC(C)(C)C)C2)c(Cl)cc1C=O
InChIInChI=1S/C19H25ClN2O6/c1-19(2,3)28-18(25)22-6-5-12(9-22)11-27-17(24)21-15-8-16(26-4)13(10-23)7-14(15)20/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,24)
InChIKeyIXGITEDMTGMVID-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate (PubChem CID 130269483) has the molecular formula C19H25ClN2O6 and a molecular weight of 412.87 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate
PubChem CID130269483
Molecular FormulaC19H25ClN2O6
Molecular Weight412.87 g/mol
Exact Mass412.14
IUPAC Nametert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(NC(=O)OCC2CCN(C(=O)OC(C)(C)C)C2)c(Cl)cc1C=O
InChIInChI=1S/C19H25ClN2O6/c1-19(2,3)28-18(25)22-6-5-12(9-22)11-27-17(24)21-15-8-16(26-4)13(10-23)7-14(15)20/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,24)
InChIKeyIXGITEDMTGMVID-UHFFFAOYSA-N
XLogP3.97
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[1-[3-[4-(2-chloro-4-formyl-5-methoxyanilino)-4-oxobutyl]phenyl]cyclohexanecarbonyl]oxymethyl]piperidine-1-carboxylate
CID 118981344
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
[1-[3-(2-chloro-4-formyl-5-methoxyanilino)-3-oxopropyl]piperidin-4-yl] carbamate
CID 130196623
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-[[4-fluoro-2-(4-methoxyphenyl)phenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710663
tert-butyl 3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 22184663
tert-butyl N-(5-chloro-2-formyl-4-methoxyphenyl)carbamate
CID 84813438
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate (CID 130269483) is tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate is COc1cc(NC(=O)OCC2CCN(C(=O)OC(C)(C)C)C2)c(Cl)cc1C=O.
What is the InChIKey of tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IXGITEDMTGMVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O6/c1-19(2,3)28-18(25)22-6-5-12(9-22)11-27-17(24)21-15-8-16(26-4)13(10-23)7-14(15)20/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-4-formyl-5-methoxyphenyl)carbamoyloxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130269483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).