tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate

C19H30N2O3 — CID 178103353

IUPACtert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
SMILESCOc1ccncc1[C@H](C)[C@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-14(15-13-20-11-10-17(15)23-5)16-9-7-6-8-12-21(16)18(22)24-19(2,3)4/h10-11,13-14,16H,6-9,12H2,1-5H3/t14-,16+/m0/s1
InChIKeyLMJQTNDHLLQYAN-GOEBONIOSA-N
MW334.46 g/mol
LogP4.37
Rot. Bonds3

About tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate

tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate (PubChem CID 178103353) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
PubChem CID178103353
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
SMILESCOc1ccncc1[C@H](C)[C@H]1CCCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H30N2O3/c1-14(15-13-20-11-10-17(15)23-5)16-9-7-6-8-12-21(16)18(22)24-19(2,3)4/h10-11,13-14,16H,6-9,12H2,1-5H3/t14-,16+/m0/s1
InChIKeyLMJQTNDHLLQYAN-GOEBONIOSA-N
XLogP4.37
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate (CID 178103353) is tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate is COc1ccncc1[C@H](C)[C@H]1CCCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate?
The InChIKey is LMJQTNDHLLQYAN-GOEBONIOSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14(15-13-20-11-10-17(15)23-5)16-9-7-6-8-12-21(16)18(22)24-19(2,3)4/h10-11,13-14,16H,6-9,12H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate?
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate is sourced from PubChem (CID 178103353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).