trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid

C21H19NO4 — CID 162342071

IUPACtrans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H19NO4/c1-2-13-11-21(13,19(23)24)22-20(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,13,18H,1,11-12H2,(H,22,25)(H,23,24)/t13-,21-/m0/s1
InChIKeyCJRUKFDUZPDLBB-ZSEKCTLFSA-N
MW349.39 g/mol
LogP3.55
Rot. Bonds5

About trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid

trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid (PubChem CID 162342071) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
PubChem CID162342071
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Nametrans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid
SMILESC=C[C@H]1C[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C21H19NO4/c1-2-13-11-21(13,19(23)24)22-20(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,13,18H,1,11-12H2,(H,22,25)(H,23,24)/t13-,21-/m0/s1
InChIKeyCJRUKFDUZPDLBB-ZSEKCTLFSA-N
XLogP3.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylic acid
CID 23397419
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
ethane;trans-(1R,2S)-2-ethenyl-1-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 123893552
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
cis-prop-2-enyl (1R,2R)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxycyclopentane-1-carboxylate;methane
CID 159560192
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
4-tert-butyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 21350526

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid (CID 162342071) is trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid is C=C[C@H]1C[C@@]1(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
The InChIKey is CJRUKFDUZPDLBB-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-13-11-21(13,19(23)24)22-20(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,13,18H,1,11-12H2,(H,22,25)(H,23,24)/t13-,21-/m0/s1.
What are the key properties of trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-ethenyl-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162342071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).