1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

C21H31NO5 — CID 59902284

IUPAC1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCCC1CC1
InChIInChI=1S/C21H31NO5/c1-14(24)21(2)13-22(20(25)12-23)11-17(21)16-6-7-18(26-3)19(10-16)27-9-8-15-4-5-15/h6-7,10,14-15,17,23-24H,4-5,8-9,11-13H2,1-3H3/t14-,17+,21+/m1/s1
InChIKeyUUADWFCDYVUVCZ-FNXXIHLHSA-N
MW377.48 g/mol
LogP2.18
Rot. Bonds8

About 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone

1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (PubChem CID 59902284) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
PubChem CID59902284
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone
SMILESCOc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCCC1CC1
InChIInChI=1S/C21H31NO5/c1-14(24)21(2)13-22(20(25)12-23)11-17(21)16-6-7-18(26-3)19(10-16)27-9-8-15-4-5-15/h6-7,10,14-15,17,23-24H,4-5,8-9,11-13H2,1-3H3/t14-,17+,21+/m1/s1
InChIKeyUUADWFCDYVUVCZ-FNXXIHLHSA-N
XLogP2.18
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone (CID 59902284) is 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is COc1ccc([C@@H]2CN(C(=O)CO)C[C@@]2(C)[C@@H](C)O)cc1OCCC1CC1.
What is the InChIKey of 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
The InChIKey is UUADWFCDYVUVCZ-FNXXIHLHSA-N. The full InChI is InChI=1S/C21H31NO5/c1-14(24)21(2)13-22(20(25)12-23)11-17(21)16-6-7-18(26-3)19(10-16)27-9-8-15-4-5-15/h6-7,10,14-15,17,23-24H,4-5,8-9,11-13H2,1-3H3/t14-,17+,21+/m1/s1.
What are the key properties of 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone?
1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone has a molecular weight of 377.48 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[3-(2-cyclopropylethoxy)-4-methoxyphenyl]-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 59902284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).