9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate

C27H25FN2O4 — CID 171887048

IUPAC9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
SMILESN#CCc1ccc(F)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25FN2O4/c28-18-10-9-17(11-13-29)23(15-18)26(32)25(31)12-14-30-27(33)34-16-24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15,24-26,31-32H,11-12,14,16H2,(H,30,33)
InChIKeyYYRVRWVYVDIRQO-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.21
Rot. Bonds8

About 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate (PubChem CID 171887048) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
PubChem CID171887048
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Name9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate
SMILESN#CCc1ccc(F)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25FN2O4/c28-18-10-9-17(11-13-29)23(15-18)26(32)25(31)12-14-30-27(33)34-16-24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15,24-26,31-32H,11-12,14,16H2,(H,30,33)
InChIKeyYYRVRWVYVDIRQO-UHFFFAOYSA-N
XLogP4.21
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[3-(2-cyano-5-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834210
9H-fluoren-9-ylmethyl N-[4-(4-cyano-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887054
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]but-3-enyl]carbamate
CID 170492640
9H-fluoren-9-ylmethyl N-[4-(2-cyano-5-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886696
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
9H-fluoren-9-ylmethyl N-[4-(2,6-dibromo-4-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887750
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171886389
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887700

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate (CID 171887048) is 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate is N#CCc1ccc(F)cc1C(O)C(O)CCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
The InChIKey is YYRVRWVYVDIRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O4/c28-18-10-9-17(11-13-29)23(15-18)26(32)25(31)12-14-30-27(33)34-16-24-21-7-3-1-5-19(21)20-6-2-4-8-22(20)24/h1-10,15,24-26,31-32H,11-12,14,16H2,(H,30,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate has a molecular weight of 460.51 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-[2-(cyanomethyl)-5-fluorophenyl]-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171887048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).