N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide

C12H20FN3O5 — CID 138631714

IUPACN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide
SMILESC/N=C(N)/C(F)=C\N(C=O)C1OC(CO)C(C)(CO)C1O
InChIInChI=1S/C12H20FN3O5/c1-12(5-18)8(4-17)21-11(9(12)20)16(6-19)3-7(13)10(14)15-2/h3,6,8-9,11,17-18,20H,4-5H2,1-2H3,(H2,14,15)/b7-3+
InChIKeyUTUJIQPGOCHWIF-XVNBXDOJSA-N
MW305.31 g/mol
LogP-1.68
Rot. Bonds6

About N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide

N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide (PubChem CID 138631714) has the molecular formula C12H20FN3O5 and a molecular weight of 305.31 g/mol. Its IUPAC name is N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide.

Molecular Properties

Compound NameN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide
PubChem CID138631714
Molecular FormulaC12H20FN3O5
Molecular Weight305.31 g/mol
Exact Mass305.14
IUPAC NameN-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide
SMILESC/N=C(N)/C(F)=C\N(C=O)C1OC(CO)C(C)(CO)C1O
InChIInChI=1S/C12H20FN3O5/c1-12(5-18)8(4-17)21-11(9(12)20)16(6-19)3-7(13)10(14)15-2/h3,6,8-9,11,17-18,20H,4-5H2,1-2H3,(H2,14,15)/b7-3+
InChIKeyUTUJIQPGOCHWIF-XVNBXDOJSA-N
XLogP-1.68
TPSA128.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-1.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-(5-methyloxolan-2-yl)formamide;ethane
CID 143827400
CID 88954271
CID 88954271
N-[(Z)-3-amino-3-methyliminoprop-1-enyl]-N-[3-fluoro-5-(hydroxymethyl)oxolan-2-yl]formamide
CID 144532442
(2R,5S)-3-amino-2,5,6-tris(hydroxymethyl)-2,5-dimethyloxan-4-ol
CID 70927884
[[5-[[(Z)-3-amino-2-methyl-3-methyliminoprop-1-enyl]-formylamino]-4-hydroxyoxolan-2-yl]oxy-phosphanylmethyl] dihydrogen phosphite
CID 142962540
ethane;N-[(Z)-5-[formyl-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-4-(N'-methylcarbamimidoyl)pent-4-en-2-ynyl]formamide;1,1,1-trifluoroethane
CID 142864403
CID 88954265
CID 88954265
3,3-dimethylcyclobutane-1-carbaldehyde;(3,3-dimethylcyclobutyl)methanol
CID 161058760
1-[(2R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 147254506
1-[(2R,3S,4R,5S)-3-fluoro-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134348918
[5-[[(Z)-3-amino-3-methyliminoprop-1-enyl]-formylamino]-4-fluoro-4-methyloxolan-2-yl]methyl 2-methylpropanoate
CID 144869907
(Z)-3-[[(2R,3S,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-formylamino]prop-2-enamide
CID 46941506

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide?
The IUPAC name of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide (CID 138631714) is N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide.
What is the SMILES notation for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide?
The canonical SMILES for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide is C/N=C(N)/C(F)=C\N(C=O)C1OC(CO)C(C)(CO)C1O.
What is the InChIKey of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide?
The InChIKey is UTUJIQPGOCHWIF-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H20FN3O5/c1-12(5-18)8(4-17)21-11(9(12)20)16(6-19)3-7(13)10(14)15-2/h3,6,8-9,11,17-18,20H,4-5H2,1-2H3,(H2,14,15)/b7-3+.
What are the key properties of N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide?
N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide has a molecular weight of 305.31 g/mol, XLogP of -1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-2-fluoro-3-methyliminoprop-1-enyl]-N-[3-hydroxy-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]formamide is sourced from PubChem (CID 138631714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).