methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate

C20H20ClNO4 — CID 59323923

IUPACmethyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(Cl)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20ClNO4/c1-12(18(21)19(23)25-2)22-20(24)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,22,24)/t12-,18?/m1/s1
InChIKeyCVOWHEBSHHINRY-GKOGFXNCSA-N
MW373.84 g/mol
LogP3.69
Rot. Bonds5

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

methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (PubChem CID 59323923) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
PubChem CID59323923
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Namemethyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C(Cl)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H20ClNO4/c1-12(18(21)19(23)25-2)22-20(24)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,22,24)/t12-,18?/m1/s1
InChIKeyCVOWHEBSHHINRY-GKOGFXNCSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloroamino)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 91501008
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoate
CID 23541145
dimethyl (2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanedioate
CID 23651066
CID 101120722
CID 101120722
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxybutanoate
CID 135024259
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
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxypropan-2-yl]carbamate
CID 6924106
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-diphenylpropanoate
CID 75488026

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate (CID 59323923) is methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is COC(=O)C(Cl)[C@@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
The InChIKey is CVOWHEBSHHINRY-GKOGFXNCSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-12(18(21)19(23)25-2)22-20(24)26-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,22,24)/t12-,18?/m1/s1.
What are the key properties of methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate?
methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate has a molecular weight of 373.84 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-chloro-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 59323923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).