KBINDUHBIOQFCR-CQSZACIVSA-N

Name: KBINDUHBIOQFCR-CQSZACIVSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₃₀FNO₃ — CID 118110489

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate

SMILESCC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1

InChIInChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1

InChIKeyKBINDUHBIOQFCR-CQSZACIVSA-N

MW363.47 g/mol

LogP4.43

Rot. Bonds4

About KBINDUHBIOQFCR-CQSZACIVSA-N

KBINDUHBIOQFCR-CQSZACIVSA-N (PubChem CID 118110489) has the molecular formula C₂₁H₃₀FNO₃ and a molecular weight of 363.47 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate.

Molecular Properties

Compound Name	KBINDUHBIOQFCR-CQSZACIVSA-N
PubChem CID	118110489
Molecular Formula	C₂₁H₃₀FNO₃
Molecular Weight	363.47 g/mol
Exact Mass	363.22
IUPAC Name	tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate
SMILES	CC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1
InChI	InChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1
InChIKey	KBINDUHBIOQFCR-CQSZACIVSA-N
XLogP	4.43
TPSA	47.56 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.47
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of KBINDUHBIOQFCR-CQSZACIVSA-N?

The IUPAC name of KBINDUHBIOQFCR-CQSZACIVSA-N (CID 118110489) is tert-butyl 5-cyclopropyl-4-[(3R)-5,5-dimethylpiperidin-3-yl]oxy-2-fluorobenzoate.

What is the SMILES notation for KBINDUHBIOQFCR-CQSZACIVSA-N?

The canonical SMILES for KBINDUHBIOQFCR-CQSZACIVSA-N is CC1(C)CNC[C@H](Oc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C1.

What is the InChIKey of KBINDUHBIOQFCR-CQSZACIVSA-N?

The InChIKey is KBINDUHBIOQFCR-CQSZACIVSA-N. The full InChI is InChI=1S/C21H30FNO3/c1-20(2,3)26-19(24)16-8-15(13-6-7-13)18(9-17(16)22)25-14-10-21(4,5)12-23-11-14/h8-9,13-14,23H,6-7,10-12H2,1-5H3/t14-/m1/s1.

What are the key properties of KBINDUHBIOQFCR-CQSZACIVSA-N?

KBINDUHBIOQFCR-CQSZACIVSA-N has a molecular weight of 363.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for KBINDUHBIOQFCR-CQSZACIVSA-N is sourced from PubChem (CID 118110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118110489 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.