N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide

C12H21N5O — CID 166655338

IUPACN-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide
SMILES[H]/N=C(\C=C/NC)N1C[C@H](NC(=O)C=C)[C@H](NC)C1
InChIInChI=1S/C12H21N5O/c1-4-12(18)16-10-8-17(7-9(10)15-3)11(13)5-6-14-2/h4-6,9-10,13-15H,1,7-8H2,2-3H3,(H,16,18)/b6-5-,13-11+/t9-,10+/m1/s1
InChIKeyUBIBKDGDILYOKY-XWXZMGJBSA-N
MW251.33 g/mol
LogP-0.73
Rot. Bonds5

About N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide

N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide (PubChem CID 166655338) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide
PubChem CID166655338
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide
SMILES[H]/N=C(\C=C/NC)N1C[C@H](NC(=O)C=C)[C@H](NC)C1
InChIInChI=1S/C12H21N5O/c1-4-12(18)16-10-8-17(7-9(10)15-3)11(13)5-6-14-2/h4-6,9-10,13-15H,1,7-8H2,2-3H3,(H,16,18)/b6-5-,13-11+/t9-,10+/m1/s1
InChIKeyUBIBKDGDILYOKY-XWXZMGJBSA-N
XLogP-0.73
TPSA80.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide (CID 166655338) is N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide is [H]/N=C(\C=C/NC)N1C[C@H](NC(=O)C=C)[C@H](NC)C1.
What is the InChIKey of N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is UBIBKDGDILYOKY-XWXZMGJBSA-N. The full InChI is InChI=1S/C12H21N5O/c1-4-12(18)16-10-8-17(7-9(10)15-3)11(13)5-6-14-2/h4-6,9-10,13-15H,1,7-8H2,2-3H3,(H,16,18)/b6-5-,13-11+/t9-,10+/m1/s1.
What are the key properties of N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide?
N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of -0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(methylamino)-1-[(Z)-3-(methylamino)prop-2-enimidoyl]pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 166655338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).