methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C20H21ClN2O4 — CID 91501008

IUPACmethyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NCl)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21ClN2O4/c1-12(18(23-21)19(24)26-2)22-20(25)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18,23H,11H2,1-2H3,(H,22,25)
InChIKeyYOSUUJALAVKXEA-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.20
Rot. Bonds6

About methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 91501008) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID91501008
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Namemethyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(NCl)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H21ClN2O4/c1-12(18(23-21)19(24)26-2)22-20(25)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18,23H,11H2,1-2H3,(H,22,25)
InChIKeyYOSUUJALAVKXEA-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 59323923
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026
CID 101120722
CID 101120722
4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypentanoic acid
CID 4712559
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
9H-fluoren-9-ylmethyl N-(1-methoxy-2-methylpropyl)carbamate
CID 102466963
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 91501008) is methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is COC(=O)C(NCl)C(C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is YOSUUJALAVKXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-12(18(23-21)19(24)26-2)22-20(25)27-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18,23H,11H2,1-2H3,(H,22,25).
What are the key properties of methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 388.85 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 91501008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).