(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate

C18H23F2N5O5 — CID 90811001

IUPAC(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate
SMILESCC(F)(F)C[C@H](NC(=O)ON1CCC2(CC1)CC(=O)NC2=O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H23F2N5O5/c1-16(19,20)8-11(13(27)24-18(10-21)2-3-18)22-15(29)30-25-6-4-17(5-7-25)9-12(26)23-14(17)28/h11H,2-9H2,1H3,(H,22,29)(H,24,27)(H,23,26,28)/t11-/m0/s1
InChIKeyVFJPAXPTZZGPGN-NSHDSACASA-N
MW427.41 g/mol
LogP0.34
Rot. Bonds6

About (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate

(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate (PubChem CID 90811001) has the molecular formula C18H23F2N5O5 and a molecular weight of 427.41 g/mol. Its IUPAC name is (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Name(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate
PubChem CID90811001
Molecular FormulaC18H23F2N5O5
Molecular Weight427.41 g/mol
Exact Mass427.17
IUPAC Name(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate
SMILESCC(F)(F)C[C@H](NC(=O)ON1CCC2(CC1)CC(=O)NC2=O)C(=O)NC1(C#N)CC1
InChIInChI=1S/C18H23F2N5O5/c1-16(19,20)8-11(13(27)24-18(10-21)2-3-18)22-15(29)30-25-6-4-17(5-7-25)9-12(26)23-14(17)28/h11H,2-9H2,1H3,(H,22,29)(H,24,27)(H,23,26,28)/t11-/m0/s1
InChIKeyVFJPAXPTZZGPGN-NSHDSACASA-N
XLogP0.34
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The IUPAC name of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate (CID 90811001) is (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The canonical SMILES for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate is CC(F)(F)C[C@H](NC(=O)ON1CCC2(CC1)CC(=O)NC2=O)C(=O)NC1(C#N)CC1.
What is the InChIKey of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate?
The InChIKey is VFJPAXPTZZGPGN-NSHDSACASA-N. The full InChI is InChI=1S/C18H23F2N5O5/c1-16(19,20)8-11(13(27)24-18(10-21)2-3-18)22-15(29)30-25-6-4-17(5-7-25)9-12(26)23-14(17)28/h11H,2-9H2,1H3,(H,22,29)(H,24,27)(H,23,26,28)/t11-/m0/s1.
What are the key properties of (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate?
(1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate has a molecular weight of 427.41 g/mol, XLogP of 0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2,8-diazaspiro[4.5]decan-8-yl) N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90811001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).