tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate

C23H31NO3 — CID 151303941

IUPACtert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(N2CCCCC2)C=CC=C(OCc2ccccc2)C1
InChIInChI=1S/C23H31NO3/c1-22(2,3)27-21(25)23(24-15-8-5-9-16-24)14-10-13-20(17-23)26-18-19-11-6-4-7-12-19/h4,6-7,10-14H,5,8-9,15-18H2,1-3H3/t23-/m1/s1
InChIKeyOCZNBSQNLYTDPO-HSZRJFAPSA-N
MW369.51 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate

tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate (PubChem CID 151303941) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
PubChem CID151303941
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Nametert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(N2CCCCC2)C=CC=C(OCc2ccccc2)C1
InChIInChI=1S/C23H31NO3/c1-22(2,3)27-21(25)23(24-15-8-5-9-16-24)14-10-13-20(17-23)26-18-19-11-6-4-7-12-19/h4,6-7,10-14H,5,8-9,15-18H2,1-3H3/t23-/m1/s1
InChIKeyOCZNBSQNLYTDPO-HSZRJFAPSA-N
XLogP4.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-[(4-benzylphenoxy)methyl]-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate
CID 151492506
tert-butyl 3-phenylmethoxyoxetane-3-carboxylate
CID 165386244
tert-butyl 1-[(2-oxo-2-phenylmethoxyethyl)amino]cyclohexane-1-carboxylate
CID 171057016
1-O-benzyl 2-O-tert-butyl (2S)-2-phenylazetidine-1,2-dicarboxylate
CID 102450733
1-O-benzyl 2-O-tert-butyl (2R)-2-phenylazetidine-1,2-dicarboxylate
CID 102450732
tert-butyl 3-benzyl-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 142723655
tert-butyl 3-(4-phenylmethoxybenzoyl)piperidine-1-carboxylate
CID 164888367
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
tert-butyl 4-(iodomethyl)-4-phenylmethoxypiperidine-1-carboxylate
CID 104969586
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate (CID 151303941) is tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(N2CCCCC2)C=CC=C(OCc2ccccc2)C1.
What is the InChIKey of tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
The InChIKey is OCZNBSQNLYTDPO-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H31NO3/c1-22(2,3)27-21(25)23(24-15-8-5-9-16-24)14-10-13-20(17-23)26-18-19-11-6-4-7-12-19/h4,6-7,10-14H,5,8-9,15-18H2,1-3H3/t23-/m1/s1.
What are the key properties of tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate?
tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate has a molecular weight of 369.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-phenylmethoxy-1-piperidin-1-ylcyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 151303941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).