9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate

C25H23N3O4 — CID 170834142

IUPAC9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1N
InChIInChI=1S/C25H23N3O4/c26-12-16-11-15(9-10-22(16)27)24(30)23(29)13-28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23-24,29-30H,13-14,27H2,(H,28,31)
InChIKeyZVNYYXSKUNWULE-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.07
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate (PubChem CID 170834142) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
PubChem CID170834142
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate
SMILESN#Cc1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1N
InChIInChI=1S/C25H23N3O4/c26-12-16-11-15(9-10-22(16)27)24(30)23(29)13-28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23-24,29-30H,13-14,27H2,(H,28,31)
InChIKeyZVNYYXSKUNWULE-UHFFFAOYSA-N
XLogP3.07
TPSA128.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833851
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833941
9H-fluoren-9-ylmethyl N-[3-(3-amino-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833963
9H-fluoren-9-ylmethyl N-[3-(4-acetylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170834099
9H-fluoren-9-ylmethyl N-[3-(3,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833755
9H-fluoren-9-ylmethyl N-[3-(3-acetyl-4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170834495
9H-fluoren-9-ylmethyl N-[3-(3-chloro-4-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833770
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(6-hydroxynaphthalen-2-yl)propyl]carbamate
CID 170834917
9H-fluoren-9-ylmethyl N-[3-(3-amino-5-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833868
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate (CID 170834142) is 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate is N#Cc1cc(C(O)C(O)CNC(=O)OCC2c3ccccc3-c3ccccc32)ccc1N.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is ZVNYYXSKUNWULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c26-12-16-11-15(9-10-22(16)27)24(30)23(29)13-28-25(31)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-11,21,23-24,29-30H,13-14,27H2,(H,28,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 429.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(4-amino-3-cyanophenyl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 170834142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).