[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate

C27H29N3O3 — CID 87800276

IUPAC[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate
SMILESO=COC(C[C@@H](Cc1ccncn1)CN1CCCC1)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H29N3O3/c31-19-33-26(16-20(17-30-13-5-6-14-30)15-21-11-12-28-18-29-21)27(32)24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-4,7-12,18-20,26,32H,5-6,13-17H2/t20-,26?/m1/s1
InChIKeyPTQRJTZDTOJAFE-TUHVGIAZSA-N
MW443.55 g/mol
LogP3.58
Rot. Bonds9

About [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate

[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate (PubChem CID 87800276) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate.

Molecular Properties

Compound Name[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate
PubChem CID87800276
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate
SMILESO=COC(C[C@@H](Cc1ccncn1)CN1CCCC1)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H29N3O3/c31-19-33-26(16-20(17-30-13-5-6-14-30)15-21-11-12-28-18-29-21)27(32)24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-4,7-12,18-20,26,32H,5-6,13-17H2/t20-,26?/m1/s1
InChIKeyPTQRJTZDTOJAFE-TUHVGIAZSA-N
XLogP3.58
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate?
The IUPAC name of [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate (CID 87800276) is [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate.
What is the SMILES notation for [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate?
The canonical SMILES for [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate is O=COC(C[C@@H](Cc1ccncn1)CN1CCCC1)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate?
The InChIKey is PTQRJTZDTOJAFE-TUHVGIAZSA-N. The full InChI is InChI=1S/C27H29N3O3/c31-19-33-26(16-20(17-30-13-5-6-14-30)15-21-11-12-28-18-29-21)27(32)24-9-3-1-7-22(24)23-8-2-4-10-25(23)27/h1-4,7-12,18-20,26,32H,5-6,13-17H2/t20-,26?/m1/s1.
What are the key properties of [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate?
[(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate has a molecular weight of 443.55 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(9-hydroxyfluoren-9-yl)-3-(pyrimidin-4-ylmethyl)-4-pyrrolidin-1-ylbutyl] formate is sourced from PubChem (CID 87800276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).