2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate

C21H25ClN2O4 — CID 175563676

IUPAC2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate
SMILESNCCCCC(N)C(=O)O.O=C(Cl)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H11ClO2.C6H14N2O2/c16-15(17)18-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13;7-4-2-1-3-5(8)6(9)10/h1-7H,8-9H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyALESICYIZZNLJJ-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.66
Rot. Bonds7

About 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate

2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate (PubChem CID 175563676) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate
PubChem CID175563676
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate
SMILESNCCCCC(N)C(=O)O.O=C(Cl)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H11ClO2.C6H14N2O2/c16-15(17)18-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13;7-4-2-1-3-5(8)6(9)10/h1-7H,8-9H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyALESICYIZZNLJJ-UHFFFAOYSA-N
XLogP3.66
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)butanedioic acid
CID 175143885
9H-fluoren-1-ylmethyl 2-chlorohexanoate
CID 175075714
5-amino-2-[9H-fluoren-1-ylmethoxycarbonyl(prop-2-enoxycarbonyl)amino]pentanoic acid
CID 174959823
2,2-diamino-3-(9H-fluoren-1-ylmethoxycarbonyl)heptanedioic acid
CID 174973010
3-[[2-(9H-fluoren-1-ylmethoxy)-2-oxoacetyl]amino]propanoic acid
CID 23220870
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
2-[amino(9H-fluoren-1-ylmethoxycarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 175280707
9H-fluoren-1-ylmethyl 2,5-dioxopyrrolidine-1-carboxylate
CID 70186299

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate?
The IUPAC name of 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate (CID 175563676) is 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate.
What is the SMILES notation for 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate?
The canonical SMILES for 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate is NCCCCC(N)C(=O)O.O=C(Cl)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate?
The InChIKey is ALESICYIZZNLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClO2.C6H14N2O2/c16-15(17)18-9-11-5-3-7-13-12-6-2-1-4-10(12)8-14(11)13;7-4-2-1-3-5(8)6(9)10/h1-7H,8-9H2;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate?
2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate has a molecular weight of 404.89 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;9H-fluoren-1-ylmethyl carbonochloridate is sourced from PubChem (CID 175563676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).