(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide

C16H25FN4O4 — CID 142833483

IUPAC(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF)OC
InChIInChI=1S/C16H25FN4O4/c1-10(25-3)19-9-13(22)21-6-4-5-12(21)14(23)20-16(15(24)18-2)7-11(16)8-17/h11-12,19H,1,4-9H2,2-3H3,(H,18,24)(H,20,23)/t11?,12-,16?/m0/s1
InChIKeyQMHVXSLRBPUJDA-BGMSHATGSA-N
MW356.40 g/mol
LogP-0.73
Rot. Bonds8

About (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 142833483) has the molecular formula C16H25FN4O4 and a molecular weight of 356.40 g/mol. Its IUPAC name is (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID142833483
Molecular FormulaC16H25FN4O4
Molecular Weight356.40 g/mol
Exact Mass356.19
IUPAC Name(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF)OC
InChIInChI=1S/C16H25FN4O4/c1-10(25-3)19-9-13(22)21-6-4-5-12(21)14(23)20-16(15(24)18-2)7-11(16)8-17/h11-12,19H,1,4-9H2,2-3H3,(H,18,24)(H,20,23)/t11?,12-,16?/m0/s1
InChIKeyQMHVXSLRBPUJDA-BGMSHATGSA-N
XLogP-0.73
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide (CID 142833483) is (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide is C=C(NCC(=O)N1CCC[C@H]1C(=O)NC1(C(=O)NC)CC1CF)OC.
What is the InChIKey of (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is QMHVXSLRBPUJDA-BGMSHATGSA-N. The full InChI is InChI=1S/C16H25FN4O4/c1-10(25-3)19-9-13(22)21-6-4-5-12(21)14(23)20-16(15(24)18-2)7-11(16)8-17/h11-12,19H,1,4-9H2,2-3H3,(H,18,24)(H,20,23)/t11?,12-,16?/m0/s1.
What are the key properties of (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 356.40 g/mol, XLogP of -0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(fluoromethyl)-1-(methylcarbamoyl)cyclopropyl]-1-[2-(1-methoxyethenylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142833483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).