formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

C20H28N2O3 — CID 154918863

IUPACformic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCC(CC)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.O=CO
InChIInChI=1S/C19H26N2O.CH2O2/c1-3-17(4-2)21-12-15(19(22)13-21)11-16-10-9-14-7-5-6-8-18(14)20-16;2-1-3/h5-10,15,17,19,22H,3-4,11-13H2,1-2H3;1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyVHNKMTPTOAWPST-AEFICSSHSA-N
MW344.45 g/mol
LogP2.96
Rot. Bonds5

About formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol

formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 154918863) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Nameformic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
PubChem CID154918863
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Nameformic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
SMILESCCC(CC)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.O=CO
InChIInChI=1S/C19H26N2O.CH2O2/c1-3-17(4-2)21-12-15(19(22)13-21)11-16-10-9-14-7-5-6-8-18(14)20-16;2-1-3/h5-10,15,17,19,22H,3-4,11-13H2,1-2H3;1H,(H,2,3)/t15-,19-;/m1./s1
InChIKeyVHNKMTPTOAWPST-AEFICSSHSA-N
XLogP2.96
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]acetamide
CID 135094368
2-(cyclopropylamino)-1-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110284
(3S,4R)-1-[(4-propan-2-ylphenyl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 134706305
(3S,4R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 135109096
[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 135098723
(3S,4R)-4-(quinolin-2-ylmethyl)-1-[(1,4,5-trimethylimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 134696121
(3S,4R)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 155502099
(2,3-dimethylquinoxalin-6-yl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 155505920
(3S,4R)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 134696666
(2-fluoro-6-methoxyphenyl)-[(3S,4R)-3-hydroxy-4-(quinolin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 134705147
(3S,4R)-1-[[2-(ethylamino)pyrimidin-5-yl]methyl]-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol
CID 134707057
(3S,4R)-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol;dihydrochloride
CID 154919479

Frequently Asked Questions

What is the IUPAC name of formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol (CID 154918863) is formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is CCC(CC)N1C[C@@H](Cc2ccc3ccccc3n2)[C@H](O)C1.O=CO.
What is the InChIKey of formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is VHNKMTPTOAWPST-AEFICSSHSA-N. The full InChI is InChI=1S/C19H26N2O.CH2O2/c1-3-17(4-2)21-12-15(19(22)13-21)11-16-10-9-14-7-5-6-8-18(14)20-16;2-1-3/h5-10,15,17,19,22H,3-4,11-13H2,1-2H3;1H,(H,2,3)/t15-,19-;/m1./s1.
What are the key properties of formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol?
formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 344.45 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S,4R)-1-pentan-3-yl-4-(quinolin-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 154918863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).