ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate

C15H21N3O4 — CID 17254499

IUPACethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIInChI=1S/C15H21N3O4/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)13-11-5-3-4-6-12(11)22-16-13/h2-10H2,1H3
InChIKeyMKZWVRFWYCSILQ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds2

About ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate (PubChem CID 17254499) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate
PubChem CID17254499
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Nameethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2noc3c2CCCC3)CC1
InChIInChI=1S/C15H21N3O4/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)13-11-5-3-4-6-12(11)22-16-13/h2-10H2,1H3
InChIKeyMKZWVRFWYCSILQ-UHFFFAOYSA-N
XLogP1.47
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole
CID 3236660
N-(2-methylpropyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 5307938
3-(Morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole
CID 3236189
methyl 5-acetyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3-carboxylate
CID 90655142
5-Tert-butyl-3-(morpholin-4-ylcarbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole
CID 3237193
3-(Piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1,2-benzisoxazole
CID 3237875
3-(4-Cyclohexylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 20923911
N-[2-(dimethylamino)ethyl]-N-ethyl-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 46280222
N,N-dimethyl-5-[3-(1-methyl-3-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72899131
N,N-dimethyl-5-[4-(1-piperidinyl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72917960
N,N-dimethyl-5-[3-(1-methyl-2-piperidinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine-3-carboxamide
CID 72937319
ethyl 4-[(5S)-5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl]piperazine-1-carboxylate
CID 40445244

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate (CID 17254499) is ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2noc3c2CCCC3)CC1.
What is the InChIKey of ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is MKZWVRFWYCSILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-2-21-15(20)18-9-7-17(8-10-18)14(19)13-11-5-3-4-6-12(11)22-16-13/h2-10H2,1H3.
What are the key properties of ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 17254499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).