tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate

C18H27ClN2O2 — CID 143704360

IUPACtert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-10-9-14(12-21)6-4-5-13-7-8-16(20)15(19)11-13/h7-8,11,14H,4-6,9-10,12,20H2,1-3H3
InChIKeySAODVEVOUFVFDU-UHFFFAOYSA-N
MW338.88 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate

tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate (PubChem CID 143704360) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
PubChem CID143704360
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCc2ccc(N)c(Cl)c2)C1
InChIInChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-10-9-14(12-21)6-4-5-13-7-8-16(20)15(19)11-13/h7-8,11,14H,4-6,9-10,12,20H2,1-3H3
InChIKeySAODVEVOUFVFDU-UHFFFAOYSA-N
XLogP4.50
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011
tert-butyl 3-[2-(4-chloro-3-methylphenyl)ethyl]azetidine-1-carboxylate
CID 159708612
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
tert-butyl 3-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 22594650
tert-butyl 3-(4-hydroxypent-4-enyl)pyrrolidine-1-carboxylate
CID 70323559
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[4-[4-methylsulfinyl-3-(trifluoromethyl)phenyl]butyl]piperidine-1-carboxylate
CID 59234060
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate (CID 143704360) is tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCc2ccc(N)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate?
The InChIKey is SAODVEVOUFVFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-18(2,3)23-17(22)21-10-9-14(12-21)6-4-5-13-7-8-16(20)15(19)11-13/h7-8,11,14H,4-6,9-10,12,20H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate has a molecular weight of 338.88 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-amino-3-chlorophenyl)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143704360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).