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

C16H22ClNO3 — CID 169498875

IUPACtert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-6-5-11(10-18)12-7-13(17)9-14(8-12)20-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyVDRDBIYEQKBPNA-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.07
Rot. Bonds2

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

tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate (PubChem CID 169498875) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
PubChem CID169498875
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(Cl)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-6-5-11(10-18)12-7-13(17)9-14(8-12)20-4/h7-9,11H,5-6,10H2,1-4H3
InChIKeyVDRDBIYEQKBPNA-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 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl (2R)-2-(3-chloro-5-methoxybenzoyl)azetidine-1-carboxylate
CID 155220695
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-amino-5-chlorophenoxy)pyrrolidine-1-carboxylate
CID 164584435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate (CID 169498875) is tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate is COc1cc(Cl)cc(C2CCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
The InChIKey is VDRDBIYEQKBPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-6-5-11(10-18)12-7-13(17)9-14(8-12)20-4/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-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-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).