tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H25NO4 — CID 25105113

IUPACtert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COCc2ccccc2)=C[C@H](O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-10-15(9-16(20)11-19)13-22-12-14-7-5-4-6-8-14/h4-9,16,20H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyKQPLPBTYTXBLLB-INIZCTEOSA-N
MW319.40 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 25105113) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID25105113
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COCc2ccccc2)=C[C@H](O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-10-15(9-16(20)11-19)13-22-12-14-7-5-4-6-8-14/h4-9,16,20H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyKQPLPBTYTXBLLB-INIZCTEOSA-N
XLogP2.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-Hydroxy-1-piperidinecarboxylate
CID 2794620
(S)-(+)-1-Cbz-3-pyrrolidinol
CID 13438604
Benzyl 3-hydroxypyrrolidine-1-carboxylate
CID 560953
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Ethyl 4-(3-(benzyloxy)-2-hydroxypropyl)piperazine-1-carboxylate hydrochloride
CID 2770557
Ethyl 4-(2-hydroxy-3-(1-phenylpropoxy)propyl)piperazine-1-carboxylate hydrochloride
CID 6603413
2-Propanol, 1-(diethylamino)-3-(phenylmethoxy)-
CID 201044
(R)-(-)-1-CBZ-3-pyrrolidinol
CID 11183628
N-Cbz-N-methyl-2-aminoethanol
CID 13279869
n-Cbz-3-hydroxypiperidine
CID 561665
(R)-Benzyl 3-hydroxypiperidine-1-carboxylate
CID 6932652
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 25105113) is tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COCc2ccccc2)=C[C@H](O)C1.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KQPLPBTYTXBLLB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-10-15(9-16(20)11-19)13-22-12-14-7-5-4-6-8-14/h4-9,16,20H,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-5-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 25105113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).