tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate

C21H32N2O5 — CID 59223824

IUPACtert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1O
InChIInChI=1S/C21H32N2O5/c1-14(2)23(19(25)15-9-10-18(27-6)17(24)12-15)16-8-7-11-22(13-16)20(26)28-21(3,4)5/h9-10,12,14,16,24H,7-8,11,13H2,1-6H3/t16-/m1/s1
InChIKeyWBEVQSFAZNNFOX-MRXNPFEDSA-N
MW392.50 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate (PubChem CID 59223824) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
PubChem CID59223824
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nametert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
SMILESCOc1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1O
InChIInChI=1S/C21H32N2O5/c1-14(2)23(19(25)15-9-10-18(27-6)17(24)12-15)16-8-7-11-22(13-16)20(26)28-21(3,4)5/h9-10,12,14,16,24H,7-8,11,13H2,1-6H3/t16-/m1/s1
InChIKeyWBEVQSFAZNNFOX-MRXNPFEDSA-N
XLogP3.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729534
tert-butyl (3R)-3-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 143729662
tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-4-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223963
tert-butyl (3R)-3-[[4-cyclohexyloxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[4-hydroxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 159393576
tert-butyl (3R)-3-[[1-(4-methoxybutyl)-3,3-dimethyl-2-oxoindole-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67331374
tert-butyl (3R)-3-[(3-hydroxy-1-methoxyindole-2-carbonyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 143750169
tert-butyl (3R)-3-[[4-hydroxy-5-(3-methoxypropoxy)-2-propylbenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 70954315
tert-butyl (3R)-3-[[3-hydroxy-5-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate;tert-butyl (3R)-3-[[3-(3-methoxypropoxy)-5-propan-2-yloxybenzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 158834111
tert-butyl (3R)-3-[[4-(4-methoxybutyl)-3-oxospiro[1,4-benzoxazine-2,4'-oxane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 91542642
diethyl 4-[2-(3-methoxypropoxy)-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-propan-2-ylcarbamoyl]phenyl]-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90760197
tert-butyl (3R)-3-[(4-chloro-2-methyl-5-nitrobenzoyl)-propan-2-ylamino]piperidine-1-carboxylate
CID 58376495
tert-butyl (3S)-3-(hydroxymethyl)-5-[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 59223750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate (CID 59223824) is tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate is COc1ccc(C(=O)N(C(C)C)[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cc1O.
What is the InChIKey of tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
The InChIKey is WBEVQSFAZNNFOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-14(2)23(19(25)15-9-10-18(27-6)17(24)12-15)16-8-7-11-22(13-16)20(26)28-21(3,4)5/h9-10,12,14,16,24H,7-8,11,13H2,1-6H3/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3-hydroxy-4-methoxybenzoyl)-propan-2-ylamino]piperidine-1-carboxylate is sourced from PubChem (CID 59223824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).