9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide

C24H32BrN3O5 — CID 135207393

IUPAC9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
SMILESBr.C=CCOC(=O)NCCCO.NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C17H18N2O2.C7H13NO3.BrH/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-6-11-7(10)8-4-3-5-9;/h1-8,16H,9-11,18H2,(H,19,20);2,9H,1,3-6H2,(H,8,10);1H
InChIKeyHVXPGFVQGROJSZ-UHFFFAOYSA-N
MW522.44 g/mol
LogP3.34
Rot. Bonds9

About 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide

9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide (PubChem CID 135207393) has the molecular formula C24H32BrN3O5 and a molecular weight of 522.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
PubChem CID135207393
Molecular FormulaC24H32BrN3O5
Molecular Weight522.44 g/mol
Exact Mass521.15
IUPAC Name9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
SMILESBr.C=CCOC(=O)NCCCO.NCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C17H18N2O2.C7H13NO3.BrH/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-6-11-7(10)8-4-3-5-9;/h1-8,16H,9-11,18H2,(H,19,20);2,9H,1,3-6H2,(H,8,10);1H
InChIKeyHVXPGFVQGROJSZ-UHFFFAOYSA-N
XLogP3.34
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.44
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(8-hydroxyoctyl)carbamate
CID 86066146
9H-fluoren-9-ylmethyl N-(12-aminododecyl)carbamate
CID 139208955
prop-2-enyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 25034093
9H-fluoren-9-ylmethyl N-(9-aminononyl)carbamate;hydrochloride
CID 139208949
9H-fluoren-9-ylmethyl N-[3-(3-aminopropoxy)propyl]carbamate
CID 142240422
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074
9H-fluoren-9-ylmethyl (3S)-3-amino-2-oxo-7-(prop-2-enoxycarbonylamino)heptanoate
CID 175773351
propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
CID 164907286
prop-2-enyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]carbamate
CID 172908447
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
9H-fluoren-9-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetate;9H-fluoren-9-ylmethyl 2-[3-(prop-2-enoxycarbonylamino)propylamino]acetate
CID 161445836
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide?
The IUPAC name of 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide (CID 135207393) is 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide is Br.C=CCOC(=O)NCCCO.NCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide?
The InChIKey is HVXPGFVQGROJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2.C7H13NO3.BrH/c18-9-10-19-17(20)21-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16;1-2-6-11-7(10)8-4-3-5-9;/h1-8,16H,9-11,18H2,(H,19,20);2,9H,1,3-6H2,(H,8,10);1H.
What are the key properties of 9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide?
9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide has a molecular weight of 522.44 g/mol, XLogP of 3.34, 9 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-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide is sourced from PubChem (CID 135207393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).