(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one

C10H18ClNO2 — CID 129497843

IUPAC(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCOC[C@@H]1CN(C(=O)[C@H](C)Cl)C[C@H]1C
InChIInChI=1S/C10H18ClNO2/c1-7-4-12(10(13)8(2)11)5-9(7)6-14-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyOBVRZJDILNURDE-VGMNWLOBSA-N
MW219.71 g/mol
LogP1.35
Rot. Bonds3

About (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one

(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 129497843) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
PubChem CID129497843
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCOC[C@@H]1CN(C(=O)[C@H](C)Cl)C[C@H]1C
InChIInChI=1S/C10H18ClNO2/c1-7-4-12(10(13)8(2)11)5-9(7)6-14-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyOBVRZJDILNURDE-VGMNWLOBSA-N
XLogP1.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 129499703
(E)-4-[(3R,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129494693
azetidin-3-yl-[3-(methoxymethyl)-4-methylpyrrolidin-1-yl]methanone
CID 121202605
(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
[3-(methoxymethyl)-4-methylpyrrolidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 155905940
1-[3-amino-4-(2-methylpropyl)piperidin-1-yl]-2-chloropropan-1-one
CID 165440977
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
3-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propanoic acid
CID 129498984
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
CID 130802714
(2R)-2-chloro-1-[(3R,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129499348
3-[2-(methoxymethyl)-6-methylmorpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122066306

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one (CID 129497843) is (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one is COC[C@@H]1CN(C(=O)[C@H](C)Cl)C[C@H]1C.
What is the InChIKey of (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is OBVRZJDILNURDE-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-7-4-12(10(13)8(2)11)5-9(7)6-14-3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one?
(2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 219.71 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(3S,4S)-3-(methoxymethyl)-4-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129497843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).