4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid

C27H26N2O4 — CID 125422013

IUPAC4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid
SMILESO=C(N[C@@H]1CCCN(c2ccc(C(=O)O)cc2)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O4/c30-26(31)18-11-13-20(14-12-18)29-15-5-6-19(16-29)28-27(32)33-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-14,19,25H,5-6,15-17H2,(H,28,32)(H,30,31)/t19-/m1/s1
InChIKeyPWVPDGFNVVUWFB-LJQANCHMSA-N
MW442.52 g/mol
LogP4.89
Rot. Bonds5

About 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid

4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid (PubChem CID 125422013) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid
PubChem CID125422013
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid
SMILESO=C(N[C@@H]1CCCN(c2ccc(C(=O)O)cc2)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H26N2O4/c30-26(31)18-11-13-20(14-12-18)29-15-5-6-19(16-29)28-27(32)33-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-14,19,25H,5-6,15-17H2,(H,28,32)(H,30,31)/t19-/m1/s1
InChIKeyPWVPDGFNVVUWFB-LJQANCHMSA-N
XLogP4.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]pyridine-3-carboxylic acid
CID 131423946
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
4-[1-(9H-fluoren-9-ylmethoxycarbonyl)azetidin-3-yl]benzoic acid
CID 154856826
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methyl-1,3-dioxan-2-yl]benzoic acid
CID 85342909
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid (CID 125422013) is 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid is O=C(N[C@@H]1CCCN(c2ccc(C(=O)O)cc2)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid?
The InChIKey is PWVPDGFNVVUWFB-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26N2O4/c30-26(31)18-11-13-20(14-12-18)29-15-5-6-19(16-29)28-27(32)33-17-25-23-9-3-1-7-21(23)22-8-2-4-10-24(22)25/h1-4,7-14,19,25H,5-6,15-17H2,(H,28,32)(H,30,31)/t19-/m1/s1.
What are the key properties of 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid?
4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid has a molecular weight of 442.52 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 125422013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).