tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate

C18H28FNO3 — CID 129065713

IUPACtert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC1C=C(F)C=C[C@@H]1C1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C18H28FNO3/c1-12-9-14(19)5-6-15(12)16-7-8-20(10-13(16)11-21)17(22)23-18(2,3)4/h5-6,9,12-13,15-16,21H,7-8,10-11H2,1-4H3/t12?,13-,15-,16?/m0/s1
InChIKeyBPTUURDCNDWTBW-AYDDYBHNSA-N
MW325.42 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 129065713) has the molecular formula C18H28FNO3 and a molecular weight of 325.42 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID129065713
Molecular FormulaC18H28FNO3
Molecular Weight325.42 g/mol
Exact Mass325.21
IUPAC Nametert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate
SMILESCC1C=C(F)C=C[C@@H]1C1CCN(C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C18H28FNO3/c1-12-9-14(19)5-6-15(12)16-7-8-20(10-13(16)11-21)17(22)23-18(2,3)4/h5-6,9,12-13,15-16,21H,7-8,10-11H2,1-4H3/t12?,13-,15-,16?/m0/s1
InChIKeyBPTUURDCNDWTBW-AYDDYBHNSA-N
XLogP3.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate (CID 129065713) is tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate is CC1C=C(F)C=C[C@@H]1C1CCN(C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is BPTUURDCNDWTBW-AYDDYBHNSA-N. The full InChI is InChI=1S/C18H28FNO3/c1-12-9-14(19)5-6-15(12)16-7-8-20(10-13(16)11-21)17(22)23-18(2,3)4/h5-6,9,12-13,15-16,21H,7-8,10-11H2,1-4H3/t12?,13-,15-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(1S)-4-fluoro-6-methylcyclohexa-2,4-dien-1-yl]-3-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 129065713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).