(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one

C10H14ClN3O2 — CID 129495840

IUPAC(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@@H](O)[C@@H](n2ccnc2)C1
InChIInChI=1S/C10H14ClN3O2/c1-7(11)10(16)14-4-8(9(15)5-14)13-3-2-12-6-13/h2-3,6-9,15H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyCEXTVJBIAVZWHB-XHNCKOQMSA-N
MW243.69 g/mol
LogP0.25
Rot. Bonds2

About (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one

(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 129495840) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one
PubChem CID129495840
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H](Cl)C(=O)N1C[C@@H](O)[C@@H](n2ccnc2)C1
InChIInChI=1S/C10H14ClN3O2/c1-7(11)10(16)14-4-8(9(15)5-14)13-3-2-12-6-13/h2-3,6-9,15H,4-5H2,1H3/t7-,8-,9+/m0/s1
InChIKeyCEXTVJBIAVZWHB-XHNCKOQMSA-N
XLogP0.25
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one (CID 129495840) is (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one is C[C@H](Cl)C(=O)N1C[C@@H](O)[C@@H](n2ccnc2)C1.
What is the InChIKey of (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is CEXTVJBIAVZWHB-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H14ClN3O2/c1-7(11)10(16)14-4-8(9(15)5-14)13-3-2-12-6-13/h2-3,6-9,15H,4-5H2,1H3/t7-,8-,9+/m0/s1.
What are the key properties of (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one?
(2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 243.69 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3R,4S)-3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129495840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).