[(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

C26H39NO6 — CID 154451957

IUPAC[(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
SMILESCCC1(CC)OC[C@@H](C(=O)N2C[C@@H](c3ccc(OC)c(OCC4CC4)c3)[C@](C)([C@@H](C)O)C2)O1
InChIInChI=1S/C26H39NO6/c1-6-26(7-2)32-15-23(33-26)24(29)27-13-20(25(4,16-27)17(3)28)19-10-11-21(30-5)22(12-19)31-14-18-8-9-18/h10-12,17-18,20,23,28H,6-9,13-16H2,1-5H3/t17-,20+,23+,25+/m1/s1
InChIKeyZTQKVHHFYZCCFS-ISIZJJESSA-N
MW461.60 g/mol
LogP3.73
Rot. Bonds9

About [(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

[(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 (PubChem CID 154451957) has the molecular formula C26H39NO6 and a molecular weight of 461.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID154451957
Molecular FormulaC26H39NO6
Molecular Weight461.60 g/mol
Exact Mass461.28
IUPAC Name[(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
SMILESCCC1(CC)OC[C@@H](C(=O)N2C[C@@H](c3ccc(OC)c(OCC4CC4)c3)[C@](C)([C@@H](C)O)C2)O1
InChIInChI=1S/C26H39NO6/c1-6-26(7-2)32-15-23(33-26)24(29)27-13-20(25(4,16-27)17(3)28)19-10-11-21(30-5)22(12-19)31-14-18-8-9-18/h10-12,17-18,20,23,28H,6-9,13-16H2,1-5H3/t17-,20+,23+,25+/m1/s1
InChIKeyZTQKVHHFYZCCFS-ISIZJJESSA-N
XLogP3.73
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1(CC)OC[C@@H](C(=O)N2C[C@@H](c3ccc(OC)c(OCC4CC4)c3)[C@](C)([C@@H](C)O)C2)O1.
What is the InChIKey of [(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?
The InChIKey is ZTQKVHHFYZCCFS-ISIZJJESSA-N. The full InChI is InChI=1S/C26H39NO6/c1-6-26(7-2)32-15-23(33-26)24(29)27-13-20(25(4,16-27)17(3)28)19-10-11-21(30-5)22(12-19)31-14-18-8-9-18/h10-12,17-18,20,23,28H,6-9,13-16H2,1-5H3/t17-,20+,23+,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 461.60 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 154451957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).