acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

C7H11NO4 — CID 72698583

IUPACacetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(=O)OC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C7H11NO4/c1-4(9)12-7(11)6-2-5(10)3-8-6/h5-6,8,10H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyYZKHMSKXDSGOLV-RITPCOANSA-N
MW173.17 g/mol
LogP-1.20
Rot. Bonds1

About acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate

acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 72698583) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameacetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID72698583
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Nameacetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
SMILESCC(=O)OC(=O)[C@@H]1C[C@@H](O)CN1
InChIInChI=1S/C7H11NO4/c1-4(9)12-7(11)6-2-5(10)3-8-6/h5-6,8,10H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyYZKHMSKXDSGOLV-RITPCOANSA-N
XLogP-1.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
(2-methylpropan-2-yl)oxycarbonyl 4-hydroxypyrrolidine-2-carboxylate
CID 23164484
1-[(2S)-4-hydroxypyrrolidin-2-yl]ethanone
CID 154429079
amino (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 159655489
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
butyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63843699
4-O-amino 1-O-[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl] (2S)-2-aminobutanedioate
CID 175925544
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
2-(2-methoxyethoxy)ethyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 104563509
1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
CID 91335246

Frequently Asked Questions

What is the IUPAC name of acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate (CID 72698583) is acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is CC(=O)OC(=O)[C@@H]1C[C@@H](O)CN1.
What is the InChIKey of acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is YZKHMSKXDSGOLV-RITPCOANSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)12-7(11)6-2-5(10)3-8-6/h5-6,8,10H,2-3H2,1H3/t5-,6+/m1/s1.
What are the key properties of acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate?
acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 173.17 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 72698583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).