N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate

C9H16N4O4 — CID 90279568

IUPACN-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
SMILESN=[N+]=NC[C@H](C1CC1)[C@@H](O)[C@@H](CO)NC(=O)[O-]
InChIInChI=1S/C9H16N4O4/c10-13-11-3-6(5-1-2-5)8(15)7(4-14)12-9(16)17/h5-8,10,12,14-15H,1-4H2/t6-,7-,8-/m1/s1
InChIKeyHINFLVYICIPWPB-BWZBUEFSSA-N
MW244.25 g/mol
LogP-1.78
Rot. Bonds7

About N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate

N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate (PubChem CID 90279568) has the molecular formula C9H16N4O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate.

Molecular Properties

Compound NameN-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
PubChem CID90279568
Molecular FormulaC9H16N4O4
Molecular Weight244.25 g/mol
Exact Mass244.12
IUPAC NameN-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate
SMILESN=[N+]=NC[C@H](C1CC1)[C@@H](O)[C@@H](CO)NC(=O)[O-]
InChIInChI=1S/C9H16N4O4/c10-13-11-3-6(5-1-2-5)8(15)7(4-14)12-9(16)17/h5-8,10,12,14-15H,1-4H2/t6-,7-,8-/m1/s1
InChIKeyHINFLVYICIPWPB-BWZBUEFSSA-N
XLogP-1.78
TPSA142.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate?
The IUPAC name of N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate (CID 90279568) is N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate.
What is the SMILES notation for N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate?
The canonical SMILES for N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate is N=[N+]=NC[C@H](C1CC1)[C@@H](O)[C@@H](CO)NC(=O)[O-].
What is the InChIKey of N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate?
The InChIKey is HINFLVYICIPWPB-BWZBUEFSSA-N. The full InChI is InChI=1S/C9H16N4O4/c10-13-11-3-6(5-1-2-5)8(15)7(4-14)12-9(16)17/h5-8,10,12,14-15H,1-4H2/t6-,7-,8-/m1/s1.
What are the key properties of N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate?
N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate has a molecular weight of 244.25 g/mol, XLogP of -1.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S)-4-cyclopropyl-1,3-dihydroxy-5-(iminoazaniumylideneamino)pentan-2-yl]carbamate is sourced from PubChem (CID 90279568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).