methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate

C18H23NO4 — CID 168869008

IUPACmethyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C18H23NO4/c1-22-17(20)16(15(13-7-8-13)14-9-10-14)19-18(21)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21)
InChIKeyOBDIVABPOKIWTD-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.89
Rot. Bonds7

About methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate

methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 168869008) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID168869008
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(C1CC1)C1CC1
InChIInChI=1S/C18H23NO4/c1-22-17(20)16(15(13-7-8-13)14-9-10-14)19-18(21)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21)
InChIKeyOBDIVABPOKIWTD-UHFFFAOYSA-N
XLogP2.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-4-bromo-1,1-dicyclopropyl-3-oxobutan-2-yl]carbamate
CID 170598932
benzyl N-[(2S)-1,1-dicyclopropyl-4-[dimethyl(oxo)-λ6-sulfanylidene]-3-oxobutan-2-yl]carbamate
CID 171775292
benzyl N-(1,1-dicyclopropylpropan-2-yl)carbamate
CID 169081481
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(1S)-1-cyclopropyl-2-methoxyethyl]carbamate
CID 59178384
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
1-cyclopropylethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 130300909
dimethyl (2R,3S)-2-cyclohex-2-en-1-yl-3-(phenylmethoxycarbonylamino)butanedioate
CID 102123553
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate (CID 168869008) is methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(C1CC1)C1CC1.
What is the InChIKey of methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is OBDIVABPOKIWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-22-17(20)16(15(13-7-8-13)14-9-10-14)19-18(21)23-11-12-5-3-2-4-6-12/h2-6,13-16H,7-11H2,1H3,(H,19,21).
What are the key properties of methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 317.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 168869008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).