(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C17H24F3N3O4 — CID 163645084

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C[C@@H]1CC1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C17H24F3N3O4/c1-4-10-8-11(10)22-14(25)12-6-5-7-23(12)13(24)9-21-15(26)27-16(2,3)17(18,19)20/h4,10-12H,1,5-9H2,2-3H3,(H,21,26)(H,22,25)/t10-,11?,12+/m1/s1
InChIKeyIHOCVPXOBHDSET-LWALXPGCSA-N
MW391.39 g/mol
LogP1.74
Rot. Bonds6

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 163645084) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID163645084
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC=C[C@@H]1CC1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C(F)(F)F
InChIInChI=1S/C17H24F3N3O4/c1-4-10-8-11(10)22-14(25)12-6-5-7-23(12)13(24)9-21-15(26)27-16(2,3)17(18,19)20/h4,10-12H,1,5-9H2,2-3H3,(H,21,26)(H,22,25)/t10-,11?,12+/m1/s1
InChIKeyIHOCVPXOBHDSET-LWALXPGCSA-N
XLogP1.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58606118
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[3,3-dimethyl-1-[2-[[(2S)-1-[(1-methylcyclopropyl)oxysulfonylamino]-1-oxohex-5-en-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 88253120
tert-butyl (2S,4S)-2-[[(9Z,12Z)-octadeca-9,12-dienyl]carbamoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 89625305
Tert-butyl 2-(octadeca-9,12-dienylcarbamoyl)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 123222280
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
N-cyclopropyl-1-(3-ethylnon-8-enoyl)pyrrolidine-2-carboxamide;ethane;methyl hypoiodite;(1,1,1-trifluoro-2-methylpropan-2-yl) carbamate
CID 144609656
ethane;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 145546429
tert-butyl (2S)-2-[[(Z)-1-fluorohex-3-enyl]carbamoyl]pyrrolidine-1-carboxylate
CID 163529487
tert-butyl (4R)-4-fluoro-2-(pent-4-en-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 163914247
tert-butyl N-[(2R)-1-[(2S)-2-ethenyl-4,4-difluoropyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178127211
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]-4,4-difluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017469
tert-Butyl (2S,4S)-4-fluoro-2-{[(3-methylidenecyclobutyl)methyl]carbamoyl}pyrrolidine-1-carboxylate
CID 52180989

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 163645084) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is C=C[C@@H]1CC1NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)OC(C)(C)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is IHOCVPXOBHDSET-LWALXPGCSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c1-4-10-8-11(10)22-14(25)12-6-5-7-23(12)13(24)9-21-15(26)27-16(2,3)17(18,19)20/h4,10-12H,1,5-9H2,2-3H3,(H,21,26)(H,22,25)/t10-,11?,12+/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 391.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[(2S)-2-[[(2S)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 163645084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).