tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid

C20H27ClN4O3 — CID 86652542

IUPACtert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3ccc(Cl)nc32)CC1
InChIInChI=1S/C20H27ClN4O3/c1-20(2,3)25(19(27)28)15-8-10-23(11-9-15)12-13-24-17(26)7-5-14-4-6-16(21)22-18(14)24/h4-7,15H,8-13H2,1-3H3,(H,27,28)
InChIKeySWFSGSSHMJLQGM-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.29
Rot. Bonds4

About tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 86652542) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
PubChem CID86652542
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Nametert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3ccc(Cl)nc32)CC1
InChIInChI=1S/C20H27ClN4O3/c1-20(2,3)25(19(27)28)15-8-10-23(11-9-15)12-13-24-17(26)7-5-14-4-6-16(21)22-18(14)24/h4-7,15H,8-13H2,1-3H3,(H,27,28)
InChIKeySWFSGSSHMJLQGM-UHFFFAOYSA-N
XLogP3.29
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 86652542) is tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3ccc(Cl)nc32)CC1.
What is the InChIKey of tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The InChIKey is SWFSGSSHMJLQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3/c1-20(2,3)25(19(27)28)15-8-10-23(11-9-15)12-13-24-17(26)7-5-14-4-6-16(21)22-18(14)24/h4-7,15H,8-13H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 406.91 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(7-chloro-2-oxo-1,8-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 86652542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).