(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

C15H19NO2 — CID 99698505

IUPAC(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC[C@@H]1CO)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3/b12-10-/t14-/m1/s1
InChIKeyGTEKTSDWYBDPNM-GAJOTYCWSA-N
MW245.32 g/mol
LogP2.07
Rot. Bonds3

About (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one

(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (PubChem CID 99698505) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
PubChem CID99698505
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
SMILESC/C(=C/C(=O)N1CCC[C@@H]1CO)c1ccccc1
InChIInChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3/b12-10-/t14-/m1/s1
InChIKeyGTEKTSDWYBDPNM-GAJOTYCWSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 86251212
(E)-1-[(2S)-2-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 167906141
(Z)-1-[(5aR,8aR)-2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl]-3-phenylbut-2-en-1-one
CID 95980449
(E)-1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)-3-phenylbut-2-en-1-one
CID 132969354
(E)-1-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305827
(E)-1-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one
CID 110305890
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
N-[1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]benzamide
CID 66260521
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
3-(3-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789943
(Z)-1-[(2S)-2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]but-2-en-1-one
CID 69356627

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The IUPAC name of (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one (CID 99698505) is (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is C/C(=C/C(=O)N1CCC[C@@H]1CO)c1ccccc1.
What is the InChIKey of (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
The InChIKey is GTEKTSDWYBDPNM-GAJOTYCWSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12(13-6-3-2-4-7-13)10-15(18)16-9-5-8-14(16)11-17/h2-4,6-7,10,14,17H,5,8-9,11H2,1H3/b12-10-/t14-/m1/s1.
What are the key properties of (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one?
(Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one has a molecular weight of 245.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylbut-2-en-1-one is sourced from PubChem (CID 99698505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).