methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate

C18H26ClNO4 — CID 101029639

IUPACmethyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate
SMILESCOC(=O)C(C)C(CCCCCCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26ClNO4/c1-14(17(21)23-2)16(11-7-4-8-12-19)20-18(22)24-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,22)
InChIKeyRSKSPGKBIZTHQV-UHFFFAOYSA-N
MW355.86 g/mol
LogP3.89
Rot. Bonds10

About methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate

methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate (PubChem CID 101029639) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate.

Molecular Properties

Compound Namemethyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate
PubChem CID101029639
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Namemethyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate
SMILESCOC(=O)C(C)C(CCCCCCl)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26ClNO4/c1-14(17(21)23-2)16(11-7-4-8-12-19)20-18(22)24-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,22)
InChIKeyRSKSPGKBIZTHQV-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-methyl-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979504
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate?
The IUPAC name of methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate (CID 101029639) is methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate.
What is the SMILES notation for methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate?
The canonical SMILES for methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate is COC(=O)C(C)C(CCCCCCl)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate?
The InChIKey is RSKSPGKBIZTHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-14(17(21)23-2)16(11-7-4-8-12-19)20-18(22)24-13-15-9-5-3-6-10-15/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,20,22).
What are the key properties of methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate?
methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate has a molecular weight of 355.86 g/mol, XLogP of 3.89, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-2-methyl-3-(phenylmethoxycarbonylamino)octanoate is sourced from PubChem (CID 101029639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).