tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate

C16H22ClNO3 — CID 169498413

IUPACtert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cl)c(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-8-7-11(10-18)13-9-12(20-4)5-6-14(13)17/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyPUFWQLQXYHHYDT-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 169498413) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID169498413
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(Cl)c(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-8-7-11(10-18)13-9-12(20-4)5-6-14(13)17/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyPUFWQLQXYHHYDT-UHFFFAOYSA-N
XLogP4.07
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 4-(4-methoxy-2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 130203154
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
CID 156723494
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
tert-butyl 3-[4-(3-chlorophenyl)sulfonyl-2-methoxyphenyl]pyrrolidine-1-carboxylate
CID 66877481
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate (CID 169498413) is tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate is COc1ccc(Cl)c(C2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is PUFWQLQXYHHYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-8-7-11(10-18)13-9-12(20-4)5-6-14(13)17/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).