methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

C20H29NO5 — CID 10021619

IUPACmethyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCC3CC3)c2)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3/t13-,16-,20-/m0/s1
InChIKeyVBTKBXAMDVOUFP-RISOHXOYSA-N
MW363.45 g/mol
LogP3.04
Rot. Bonds6

About methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate

methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 10021619) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
PubChem CID10021619
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Namemethyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OCC3CC3)c2)[C@](C)([C@H](C)O)C1
InChIInChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3/t13-,16-,20-/m0/s1
InChIKeyVBTKBXAMDVOUFP-RISOHXOYSA-N
XLogP3.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 22246431
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxypropan-1-one
CID 22246413
1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 173184984
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]propan-1-one
CID 11740269
1-[4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 22246645
(2R)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-4-methylpentan-1-one
CID 10341979
(2R)-2-amino-1-[(4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 59902364
(2S)-2-amino-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]hexan-1-one
CID 10319879
(2R)-2-amino-2-cyclohexyl-1-[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]ethanone
CID 10003593
methyl (3S,4S)-3-[(1S)-1-hydroxyethyl]-4-[4-methoxy-3-(3-phenylpropoxy)phenyl]-3-methylpyrrolidine-1-carboxylate
CID 10094057
[(3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-[(4S)-2,2-diethyl-1,3-dioxolan-4-yl]methanone
CID 154451957
tert-butyl N-[(2R)-1-[(3R,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 159140100

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate (CID 10021619) is methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OCC3CC3)c2)[C@](C)([C@H](C)O)C1.
What is the InChIKey of methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
The InChIKey is VBTKBXAMDVOUFP-RISOHXOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(22)20(2)12-21(19(23)25-4)10-16(20)15-7-8-17(24-3)18(9-15)26-11-14-5-6-14/h7-9,13-14,16,22H,5-6,10-12H2,1-4H3/t13-,16-,20-/m0/s1.
What are the key properties of methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate?
methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 363.45 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10021619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).