methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H25F2NO4 — CID 59382883

IUPACmethyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-11(12(19)21-4)9-10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyWBAAXQZYXUDCNT-NSHDSACASA-N
MW321.36 g/mol
LogP3.27
Rot. Bonds4

About methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59382883) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59382883
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Namemethyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-11(12(19)21-4)9-10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyWBAAXQZYXUDCNT-NSHDSACASA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-(4,4-difluorocyclohexyl)-3-methoxybut-3-en-2-yl]carbamate
CID 143487086
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59201511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxolan-3-yl)propanoate
CID 169193703
methyl (2R)-3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22812956
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
tert-butyl N-[(1S)-1-(4,4-difluorocyclohexyl)-2-hydroxyethyl]carbamate
CID 131744619
tert-butyl (2S)-3-(dithiolan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 12042177

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59382883) is methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WBAAXQZYXUDCNT-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-14(2,3)22-13(20)18-11(12(19)21-4)9-10-5-7-15(16,17)8-6-10/h10-11H,5-9H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 321.36 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59382883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).