2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate

C17H24N3O3- — CID 163832011

IUPAC2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
SMILESO=C([O-])CN1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1
InChIInChI=1S/C17H25N3O3/c21-16-12-19(10-14-4-2-1-3-5-14)11-15(16)20-8-6-18(7-9-20)13-17(22)23/h1-5,15-16,21H,6-13H2,(H,22,23)/p-1/t15-,16-/m1/s1
InChIKeyOEKHEFXCMVQBTP-HZPDHXFCSA-M
MW318.40 g/mol
LogP-1.40
Rot. Bonds5

About 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate

2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate (PubChem CID 163832011) has the molecular formula C17H24N3O3- and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
PubChem CID163832011
Molecular FormulaC17H24N3O3-
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC Name2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate
SMILESO=C([O-])CN1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1
InChIInChI=1S/C17H25N3O3/c21-16-12-19(10-14-4-2-1-3-5-14)11-15(16)20-8-6-18(7-9-20)13-17(22)23/h1-5,15-16,21H,6-13H2,(H,22,23)/p-1/t15-,16-/m1/s1
InChIKeyOEKHEFXCMVQBTP-HZPDHXFCSA-M
XLogP-1.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate with MolForge

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Related Compounds

(4R)-1-benzyl-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]pyrrolidin-3-ol
CID 91176657
(3R,4R)-1-[[4-(N-methylanilino)phenyl]methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
CID 133113566
(3R,4R)-1-benzyl-4-(4-pentylsulfonylpiperazin-1-yl)pyrrolidin-3-ol
CID 68862832
(3R,4R)-1-benzyl-4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidin-1-yl]pyrrolidin-3-ol
CID 24782861
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
2-benzyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-thiol
CID 82383233
2-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylic acid
CID 117038247
1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
2-(4-benzylpiperazin-1-yl)cyclobutane-1-carboxylic acid
CID 80996804
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
2-[[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 56711504

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate?
The IUPAC name of 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate (CID 163832011) is 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate.
What is the SMILES notation for 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate?
The canonical SMILES for 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate is O=C([O-])CN1CCN([C@@H]2CN(Cc3ccccc3)C[C@H]2O)CC1.
What is the InChIKey of 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate?
The InChIKey is OEKHEFXCMVQBTP-HZPDHXFCSA-M. The full InChI is InChI=1S/C17H25N3O3/c21-16-12-19(10-14-4-2-1-3-5-14)11-15(16)20-8-6-18(7-9-20)13-17(22)23/h1-5,15-16,21H,6-13H2,(H,22,23)/p-1/t15-,16-/m1/s1.
What are the key properties of 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate?
2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate has a molecular weight of 318.40 g/mol, XLogP of -1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R,4R)-1-benzyl-4-hydroxypyrrolidin-3-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 163832011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).