3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid

C18H16N2O4 — CID 163894219

IUPAC3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
SMILES[H]/N=C(/CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C18H16N2O4/c19-16(17(21)22)9-20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15,19H,9-10H2,(H,20,23)(H,21,22)/b19-16-
InChIKeyQEELGMIGCBJENU-MNDPQUGUSA-N
MW324.34 g/mol
LogP2.63
Rot. Bonds5

About 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid (PubChem CID 163894219) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid.

Molecular Properties

Compound Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
PubChem CID163894219
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid
SMILES[H]/N=C(/CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C18H16N2O4/c19-16(17(21)22)9-20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15,19H,9-10H2,(H,20,23)(H,21,22)/b19-16-
InChIKeyQEELGMIGCBJENU-MNDPQUGUSA-N
XLogP2.63
TPSA99.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
9H-fluoren-9-ylmethyl N-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 167387335
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400
3-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]benzoic acid
CID 174634562
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetic acid;hydrochloride
CID 18356260
ethyl [[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino] carbonate
CID 134309423
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methyl]phenyl]acetic acid
CID 102122046
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]acetic acid
CID 162720748

Frequently Asked Questions

What is the IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid?
The IUPAC name of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid (CID 163894219) is 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid.
What is the SMILES notation for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid?
The canonical SMILES for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid is [H]/N=C(/CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid?
The InChIKey is QEELGMIGCBJENU-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-16(17(21)22)9-20-18(23)24-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15,19H,9-10H2,(H,20,23)(H,21,22)/b19-16-.
What are the key properties of 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid?
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid has a molecular weight of 324.34 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-iminopropanoic acid is sourced from PubChem (CID 163894219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).