[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid

C10H13F2N3O3 — CID 66661356

IUPAC[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid
SMILESCC(F)(F)C[C@H](NC(=O)O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C10H13F2N3O3/c1-9(11,12)4-6(14-8(17)18)7(16)15-10(5-13)2-3-10/h6,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyCEHNFNYPJJOZNY-LURJTMIESA-N
MW261.23 g/mol
LogP0.84
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid (PubChem CID 66661356) has the molecular formula C10H13F2N3O3 and a molecular weight of 261.23 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid
PubChem CID66661356
Molecular FormulaC10H13F2N3O3
Molecular Weight261.23 g/mol
Exact Mass261.09
IUPAC Name[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid
SMILESCC(F)(F)C[C@H](NC(=O)O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C10H13F2N3O3/c1-9(11,12)4-6(14-8(17)18)7(16)15-10(5-13)2-3-10/h6,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1
InChIKeyCEHNFNYPJJOZNY-LURJTMIESA-N
XLogP0.84
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid (CID 66661356) is [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid is CC(F)(F)C[C@H](NC(=O)O)C(=O)NC1(C#N)CC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid?
The InChIKey is CEHNFNYPJJOZNY-LURJTMIESA-N. The full InChI is InChI=1S/C10H13F2N3O3/c1-9(11,12)4-6(14-8(17)18)7(16)15-10(5-13)2-3-10/h6,14H,2-4H2,1H3,(H,15,16)(H,17,18)/t6-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid has a molecular weight of 261.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 66661356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).