1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride

C16H24ClIN2O — CID 119410112

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCCCc2ccc(I)cc2)C1
InChIInChI=1S/C16H23IN2O.ClH/c17-14-8-6-13(7-9-14)4-2-1-3-5-16(20)19-11-10-15(18)12-19;/h6-9,15H,1-5,10-12,18H2;1H/t15-;/m1./s1
InChIKeyMFYCYDSHKBXMJT-XFULWGLBSA-N
MW422.74 g/mol
LogP3.38
Rot. Bonds6

About 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride

1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride (PubChem CID 119410112) has the molecular formula C16H24ClIN2O and a molecular weight of 422.74 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
PubChem CID119410112
Molecular FormulaC16H24ClIN2O
Molecular Weight422.74 g/mol
Exact Mass422.06
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCCCc2ccc(I)cc2)C1
InChIInChI=1S/C16H23IN2O.ClH/c17-14-8-6-13(7-9-14)4-2-1-3-5-16(20)19-11-10-15(18)12-19;/h6-9,15H,1-5,10-12,18H2;1H/t15-;/m1./s1
InChIKeyMFYCYDSHKBXMJT-XFULWGLBSA-N
XLogP3.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
CID 154895459
1-[3-(aminomethyl)pyrrolidin-1-yl]-5-(4-tert-butylphenyl)pentan-1-one;hydrochloride
CID 119484639
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(4-pentylphenyl)butane-1,4-dione
CID 119412248
1-(4-aminopiperidin-1-yl)-5-(4-tert-butylphenyl)pentan-1-one
CID 119374228
1-[(3S)-3-aminopyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 119934303
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 153068459
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride (CID 119410112) is 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCCCc2ccc(I)cc2)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride?
The InChIKey is MFYCYDSHKBXMJT-XFULWGLBSA-N. The full InChI is InChI=1S/C16H23IN2O.ClH/c17-14-8-6-13(7-9-14)4-2-1-3-5-16(20)19-11-10-15(18)12-19;/h6-9,15H,1-5,10-12,18H2;1H/t15-;/m1./s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride?
1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride has a molecular weight of 422.74 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride is sourced from PubChem (CID 119410112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).