1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

C18H27NO3 — CID 155954520

IUPAC1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCC(CO)(CO)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14(2)16-6-3-15(4-7-16)5-8-17(22)19-10-9-18(11-19,12-20)13-21/h3-4,6-7,14,20-21H,5,8-13H2,1-2H3
InChIKeyQTBXDOGGKIJKPO-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.95
Rot. Bonds6

About 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one

1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (PubChem CID 155954520) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
PubChem CID155954520
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
SMILESCC(C)c1ccc(CCC(=O)N2CCC(CO)(CO)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14(2)16-6-3-15(4-7-16)5-8-17(22)19-10-9-18(11-19,12-20)13-21/h3-4,6-7,14,20-21H,5,8-13H2,1-2H3
InChIKeyQTBXDOGGKIJKPO-UHFFFAOYSA-N
XLogP1.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774407
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[4-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 91778733
N-phenyl-4-[3-(4-propan-2-ylphenyl)propanoyl]piperazine-1-carboxamide
CID 110366046
1-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)propan-1-one
CID 139003851
1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-[3-(4-aminophenyl)propanoyl]-3-methylpiperidine-3-carboxylic acid
CID 115341439
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The IUPAC name of 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one (CID 155954520) is 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one.
What is the SMILES notation for 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The canonical SMILES for 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is CC(C)c1ccc(CCC(=O)N2CCC(CO)(CO)C2)cc1.
What is the InChIKey of 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
The InChIKey is QTBXDOGGKIJKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14(2)16-6-3-15(4-7-16)5-8-17(22)19-10-9-18(11-19,12-20)13-21/h3-4,6-7,14,20-21H,5,8-13H2,1-2H3.
What are the key properties of 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one?
1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-bis(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one is sourced from PubChem (CID 155954520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).