methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate

C19H28N2O3 — CID 100862255

IUPACmethyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCC[C@@H]2c2cccc(N(C)C)c2)C1
InChIInChI=1S/C19H28N2O3/c1-20(2)15-7-4-6-13(10-15)16-8-5-9-21(16)17-11-14(12-18(17)22)19(23)24-3/h4,6-7,10,14,16-18,22H,5,8-9,11-12H2,1-3H3/t14-,16+,17-,18-/m0/s1
InChIKeyVDFIAKIOMQHMCD-RANZSIQMSA-N
MW332.44 g/mol
LogP2.20
Rot. Bonds4

About methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate

methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 100862255) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID100862255
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Namemethyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCC[C@@H]2c2cccc(N(C)C)c2)C1
InChIInChI=1S/C19H28N2O3/c1-20(2)15-7-4-6-13(10-15)16-8-5-9-21(16)17-11-14(12-18(17)22)19(23)24-3/h4,6-7,10,14,16-18,22H,5,8-9,11-12H2,1-3H3/t14-,16+,17-,18-/m0/s1
InChIKeyVDFIAKIOMQHMCD-RANZSIQMSA-N
XLogP2.20
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate (CID 100862255) is methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate is COC(=O)[C@@H]1C[C@H](O)[C@@H](N2CCC[C@@H]2c2cccc(N(C)C)c2)C1.
What is the InChIKey of methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is VDFIAKIOMQHMCD-RANZSIQMSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-20(2)15-7-4-6-13(10-15)16-8-5-9-21(16)17-11-14(12-18(17)22)19(23)24-3/h4,6-7,10,14,16-18,22H,5,8-9,11-12H2,1-3H3/t14-,16+,17-,18-/m0/s1.
What are the key properties of methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate?
methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-3-[(2R)-2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 100862255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).