methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C18H30FN3O4 — CID 138566887

IUPACmethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(C)(CC)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C18H30FN3O4/c1-7-18(5,8-2)21-15(23)13-9-12(19)10-22(13)16(24)14(11(3)4)20-17(25)26-6/h7,11-14H,1,8-10H2,2-6H3,(H,20,25)(H,21,23)/t12-,13+,14+,18?/m1/s1
InChIKeyKBFFTDZRXQHSMF-IXSHNIHPSA-N
MW371.45 g/mol
LogP1.78
Rot. Bonds7

About methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138566887) has the molecular formula C18H30FN3O4 and a molecular weight of 371.45 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138566887
Molecular FormulaC18H30FN3O4
Molecular Weight371.45 g/mol
Exact Mass371.22
IUPAC Namemethyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CC(C)(CC)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C18H30FN3O4/c1-7-18(5,8-2)21-15(23)13-9-12(19)10-22(13)16(24)14(11(3)4)20-17(25)26-6/h7,11-14H,1,8-10H2,2-6H3,(H,20,25)(H,21,23)/t12-,13+,14+,18?/m1/s1
InChIKeyKBFFTDZRXQHSMF-IXSHNIHPSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138566887) is methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=CC(C)(CC)NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)[C@@H](NC(=O)OC)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KBFFTDZRXQHSMF-IXSHNIHPSA-N. The full InChI is InChI=1S/C18H30FN3O4/c1-7-18(5,8-2)21-15(23)13-9-12(19)10-22(13)16(24)14(11(3)4)20-17(25)26-6/h7,11-14H,1,8-10H2,2-6H3,(H,20,25)(H,21,23)/t12-,13+,14+,18?/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 371.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-(3-methylpent-1-en-3-ylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138566887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).