(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

C18H26ClNO — CID 63396240

IUPAC(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2CCCCl)cc1
InChIInChI=1S/C18H26ClNO/c1-18(2,3)15-10-8-14(9-11-15)17(21)20-13-5-7-16(20)6-4-12-19/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyMFVGBCKSYVIUFA-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.61
Rot. Bonds4

About (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone

(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (PubChem CID 63396240) has the molecular formula C18H26ClNO and a molecular weight of 307.87 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
PubChem CID63396240
Molecular FormulaC18H26ClNO
Molecular Weight307.87 g/mol
Exact Mass307.17
IUPAC Name(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCCC2CCCCl)cc1
InChIInChI=1S/C18H26ClNO/c1-18(2,3)15-10-8-14(9-11-15)17(21)20-13-5-7-16(20)6-4-12-19/h8-11,16H,4-7,12-13H2,1-3H3
InChIKeyMFVGBCKSYVIUFA-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 113397336
[2-(3-chloropropyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 102922712
[2-(3-chloropropyl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 63396194
1,3-benzodioxol-5-yl-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 63396877
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 63396449
(5-chloro-2-methylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone
CID 82891047
(4-tert-butylphenyl)-[2-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 121450378
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
[2-(3-chloropropyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 65100163
[2-(3-aminopropyl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 63767656
[2-(chloromethyl)pyrrolidin-1-yl]-(4-ethylphenyl)methanone
CID 55186866

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone (CID 63396240) is (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCCC2CCCCl)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
The InChIKey is MFVGBCKSYVIUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-18(2,3)15-10-8-14(9-11-15)17(21)20-13-5-7-16(20)6-4-12-19/h8-11,16H,4-7,12-13H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone?
(4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone has a molecular weight of 307.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-(3-chloropropyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 63396240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).