N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide

C27H28N2O3 — CID 57304317

IUPACN-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2-c2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1
InChIInChI=1S/C27H28N2O3/c1-28(25(17-29-15-14-20(31)16-29)18-10-12-19(30)13-11-18)27(32)26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,20,25-26,30-31H,14-17H2,1H3/t20-,25+/m0/s1
InChIKeyGPIGZKKTXVYGGX-NBGIEHNGSA-N
MW428.53 g/mol
LogP3.77
Rot. Bonds5

About N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide

N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide (PubChem CID 57304317) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide
PubChem CID57304317
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide
SMILESCN(C(=O)C1c2ccccc2-c2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1
InChIInChI=1S/C27H28N2O3/c1-28(25(17-29-15-14-20(31)16-29)18-10-12-19(30)13-11-18)27(32)26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,20,25-26,30-31H,14-17H2,1H3/t20-,25+/m0/s1
InChIKeyGPIGZKKTXVYGGX-NBGIEHNGSA-N
XLogP3.77
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide?
The IUPAC name of N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide (CID 57304317) is N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide is CN(C(=O)C1c2ccccc2-c2ccccc21)[C@H](CN1CC[C@H](O)C1)c1ccc(O)cc1.
What is the InChIKey of N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide?
The InChIKey is GPIGZKKTXVYGGX-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-28(25(17-29-15-14-20(31)16-29)18-10-12-19(30)13-11-18)27(32)26-23-8-4-2-6-21(23)22-7-3-5-9-24(22)26/h2-13,20,25-26,30-31H,14-17H2,1H3/t20-,25+/m0/s1.
What are the key properties of N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide?
N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-hydroxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]-N-methyl-9H-fluorene-9-carboxamide is sourced from PubChem (CID 57304317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).